[ CAS No. 214360-47-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}

2D 3D

Structure of 214360-47-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 214360-47-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 214360-47-1 ]

SDS Specification

Alternatived Products of [ 214360-47-1 ]

Product Details of [ 214360-47-1 ]

CAS No. :	214360-47-1	MDL No. :	MFCD04039011
Formula :	C₁₂H₁₄BNO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QHAYLPAKZXKQSE-UHFFFAOYSA-N
M.W :	215.06	Pubchem ID :	4198004
Synonyms :

Calculated chemistry of [ 214360-47-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.49
TPSA :	42.25 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	0.77
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	1.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.21 mg/ml ; 0.000977 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.165 mg/ml ; 0.000766 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.0534 mg/ml ; 0.000248 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

Safety of [ 214360-47-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 214360-47-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 214360-47-1 ]

[ 214360-47-1 ] Synthesis Path-Downstream 1~13

1
[ 636-98-6 ]
[ 214360-47-1 ]
[ 17254-19-2 ]

Reference： [1]Organic Letters,2001,vol. 3,p. 1435 - 1437

2
[ 624-31-7 ]
[ 214360-47-1 ]
[ 114772-53-1 ]

Reference： [1]Organic Letters,2001,vol. 3,p. 1435 - 1437

3
[ 873-75-6 ]
[ 214360-47-1 ]
[ 154709-19-0 ]

Reference： [1]Organic Letters,2001,vol. 3,p. 1435 - 1437

4
[ 1122-91-4 ]
[ 214360-47-1 ]
[ 135689-93-9 ]

Reference： [1]Organic Letters,2001,vol. 3,p. 1435 - 1437

5
[ 126-30-7 ]
C₁₃H₁₈BNO₂ [ No CAS ]
[ 214360-47-1 ]

Yield	Reaction Conditions	Operation in experiment
58%	In toluene; at 20℃;	To a solution of TMP (3.28 mL, 19.4 mmol) in anhydrous THF (20 mL), n-BuLi (1.6 M in hexanes, 11.7 mL, 18.8 mmol) was added at -10 C and the resulting mixture was stirred for 10 min. Then, B(Oi-Pr)3 (5.50 mL, 25 mmol) was added dropwise at -78 C and stirred for additional 5 min before benzonitrile 1 (1.28 mL, 12.5 mmol) was added via a syringe in a single portion and the reaction mixture was stirred at -78 C for 2 h. The solution was left to warm to rt while being stirred for 3 h and then quenched with saturated aqueous NH4Cl (60 mL). The resulting mixture was extracted with EtOAc (3 * 70 mL), the combined organic extracts were dried (Na2SO4) and concentrated in vacuo. The intermediate product 2 was dissolved in anhydrous Tol (50 mL) and 2,2-dimethyl-1,3-propandiol (1.57 g, 15 mmol) was added and then stirred overnight at rt. The organic phase was washed with H2O (3 * 30 mL) and the aqueous extracts were washed with CH2Cl2 (3 * 30 mL). The CH2Cl2-phase was washed with H2O (1 * 30 mL), combined with Tol extract, dried (Na2SO4) and concentrated in vacuo. Recrystallization of the crude product from heptane afforded pure 3 (58%, 2 steps) as a white crystalline solid: M.p. 109-111 C; ESI-MS (m/z): 216.64 [MH]; 1Eta NuMuR (400 MHz, CDCl3): delta 7.88 (d, 1Eta, J = 7.5 Hz), 7.68 (d, 1Eta, J = 7.5 Hz), 7.54 (td, 1Eta, J = 7.5 Hz, 1.0 Hz), 7.48 (td, 1Eta, J = 7.5 Hz, 1.0 Hz), 3.83 (s, 4H), 1.05 (s, 6H) ppm; 13C NMR (160 MHz, CDCl3): delta 135.07, 133.64, 131.44, 130.47, 119.63, 116.56, 72.49, 31.84, 21.83 ppm.

Reference： [1]European Journal of Medicinal Chemistry,2012,vol. 55,p. 358 - 374,17

6
[ 6630-33-7 ]
[ 214360-47-1 ]
[ 25460-07-5 ]

Reference： [1]Organic Letters,2001,vol. 3,p. 1435 - 1437

7
[ 540-37-4 ]
[ 214360-47-1 ]
[ 91822-41-2 ]

Reference： [1]Organic Letters,2001,vol. 3,p. 1435 - 1437

8
[ 2042-37-7 ]
[ 201733-56-4 ]
[ 214360-47-1 ]

Reference： [1]Tetrahedron Letters,2005,vol. 46,p. 1671 - 1674

9
[ 15159-40-7 ]
[ 214360-47-1 ]
4-(2-cyanobenzoyl)-morpholine [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2005,vol. 70,p. 5342 - 5343

10
[ 214360-47-1 ]
[ 79-44-7 ]
[ 26487-08-1 ]

Reference： [1]Journal of Organic Chemistry,2005,vol. 70,p. 5342 - 5343

11
[ 768-66-1 ]
[ 100-47-0 ]
[ 126-30-7 ]
[ 214360-47-1 ]
[ 74601-40-4 ]

Reference： [1]Organic Letters,2001,vol. 3,p. 1435 - 1437

12
[ 380893-73-2 ]
[ 214360-47-1 ]
[ 869898-68-0 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In ethanol; water; toluene; at 100℃; for 4.0h;	A solution of 18 (2.12 g, 6.88 mmol), Pd(PPh3)4 (400 mg, 0.346 mmol, 5 mol %), <strong>[214360-47-1](2-cyanophenyl)boronic acid 2,2-dimethylpropanediol-1,3-cyclic ester</strong> (1.8 g, 8.37 mmol, 1.2 eq.) and K2CO3 (3.0 g, 27.49 mmol, 4 eq.) in toluene(20 ml)-EtOH(10 ml)-H2O(5 ml) mixture was heated in a sealed tube at 100 C. for 4 hr. The mixture was diluted with 150 ml H2O and extracted with 3×50 ml EtOAc. The combined organic layer was washed with brine, dried over MgSO4, filtered, concentrated and purified by chromatography to provide 23 (1.82 g) as a solid. 1H NMR (400 MHz, CDCl3) 8.66 (d, J=2.0, 1H), 7.86 (dd, J=8.0, 2.0, 1H), 7.78-7.75 (m, 1H), 7.68-7.64 (m, 1H), 7.50-7.45 (m, 3H), 4.08 (dq, J=8.0, 7.2, 4H), 3.46 (d, J=22, 2H), 1.26 (t, 6H).

Reference： [1]Patent: US2005/267155,2005,A1 .Location in patent: Page/Page column 16; 17

13
[ 523-27-3 ]
[ 214360-47-1 ]
[ 1021601-17-1 ]
[ 1112197-04-2 ]

Reference： [1]Chemistry - A European Journal,2008,vol. 14,p. 11429 - 11441

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Isomers

Technical Information

? Benzylic Oxidation ? Birch Reduction ? Blaise Reaction ? Blanc Chloromethylation ? Catalytic Hydrogenation ? Complex Metal Hydride Reductions ? Friedel-Crafts Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Reactions of Benzene and Substituted Benzenes ? Ritter Reaction ? Thorpe-Ziegler Reaction ? Vilsmeier-Haack Reaction

Historical Records

Related Functional Groups of
[ 214360-47-1 ]

Organoboron

[ 214360-48-2 ]

2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

Similarity: 0.85

[ 172732-52-4 ]

2-(1,3,2-Dioxaborinan-2-yl)benzonitrile

Similarity: 0.85

[ 171364-82-2 ]

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

Similarity: 0.82

[ 1220219-59-9 ]

3-Methyl-5-(4,4,5,5-tetramethyl[1,3,2]dioxaborolan-2-yl)benzonitrile

Similarity: 0.81

[ 214360-46-0 ]

3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

Similarity: 0.81

Aryls

[ 214360-48-2 ]

2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

Similarity: 0.85

[ 172732-52-4 ]

2-(1,3,2-Dioxaborinan-2-yl)benzonitrile

Similarity: 0.85

[ 171364-82-2 ]

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

Similarity: 0.82

[ 1220219-59-9 ]

3-Methyl-5-(4,4,5,5-tetramethyl[1,3,2]dioxaborolan-2-yl)benzonitrile

Similarity: 0.81

[ 214360-46-0 ]

3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

Similarity: 0.81

Nitriles

[ 214360-48-2 ]

2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

Similarity: 0.85

[ 172732-52-4 ]

2-(1,3,2-Dioxaborinan-2-yl)benzonitrile

Similarity: 0.85

[ 171364-82-2 ]

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

Similarity: 0.82

[ 1220219-59-9 ]

3-Methyl-5-(4,4,5,5-tetramethyl[1,3,2]dioxaborolan-2-yl)benzonitrile

Similarity: 0.81

[ 214360-46-0 ]

3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

Similarity: 0.81

Ghs Precautionary Statements

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Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
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P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
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P240	Ground/bond container and receiving equipment.
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P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
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P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
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P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
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P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
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P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
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P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
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P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
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P501	Dispose of contents/container to ...
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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H361d	Suspected of damaging the unborn child
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H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 214360-47-1 ] {[proInfo.proName]}

Quality Control of [ 214360-47-1 ]

Related Doc. of [ 214360-47-1 ]

Product Details of [ 214360-47-1 ]

Calculated chemistry of [ 214360-47-1 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 214360-47-1 ]

Application In Synthesis of [ 214360-47-1 ]

[ 214360-47-1 ] Synthesis Path-Downstream 1~13

Technical Information

Related Functional Groups of [ 214360-47-1 ]

Organoboron

Aryls

Nitriles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 214360-47-1 ]