[ CAS No. 4445-43-6 ] {[proInfo.proName]}

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2D 3D

Structure of 4445-43-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4445-43-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 4445-43-6 ]

SDS Specification

Alternatived Products of [ 4445-43-6 ]

Product Details of [ 4445-43-6 ]

CAS No. :	4445-43-6	MDL No. :	MFCD00577380
Formula :	C₁₃H₁₁NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PJFIQJMFRCTVSX-UHFFFAOYSA-N
M.W :	213.23	Pubchem ID :	6612027
Synonyms :

Calculated chemistry of [ 4445-43-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.24
TPSA :	63.32 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	3.04
Log Po/w (WLOGP) :	2.64
Log Po/w (MLOGP) :	1.43
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	2.22

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.5
Solubility :	0.0674 mg/ml ; 0.000316 mol/l
Class :	Soluble
Log S (Ali) :	-4.04
Solubility :	0.0196 mg/ml ; 0.0000921 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.94
Solubility :	0.0247 mg/ml ; 0.000116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

Safety of [ 4445-43-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 4445-43-6 ]

* 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.

Upstream synthesis route of [ 4445-43-6 ]

[ 4445-43-6 ] Synthesis Path-Upstream 1~8

1
[ 20776-50-5 ]
[ 98-80-6 ]
[ 4445-43-6 ]

Yield	Reaction Conditions	Operation in experiment
76%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate In water; N,N-dimethyl-formamide at 80℃; for 16 h; Inert atmosphere	2. i. 3 -amino- [ 1, 1 '-biphenylj -4-carboxylic acid: To a mixture of 2-amino-4-bromobenzoic acid (0.992 g; 4.46 mmol), phenylboronic acid (0.832 g; 6.69 mmol) and Pd(PPh₃)₄ (0.052 g; 0.045 mmol) under nitrogen was added degassed DMF (10 mL) and aq. \M K₂C0₃ (7 mL). The resulting mixture was stirred at 80°C for 16 h. DMF was removed under reduced pressure. The residue was taken up in 4N NaOH (40 mL) and the aq. phase was washed twice with EA (2 x 50 mL). The pH of the aq. layer was adjusted to 5 by addition of 4N HC1. The aq. phase was extracted three times with EA (3 x 50 mL) and once with DCM-MeOH 9-1 (50 mL). The combined org. layers were dried over MgS0₄ and evaporated under reduced pressure to give a beige solid. It was triturated in Et₂0, filtered and dried to give the title compound as a beige solid (0.721 g; 76percent yield). MS (ESI, m/z): 214.3 [M+H⁺] for Ci₃HnN0₂; t_R = 0.78 min.

Reference： [1] Patent: WO2015/173329, 2015, A1, . Location in patent: Page/Page column 99

2
[ 109497-00-9 ]
[ 4445-43-6 ]

Reference： [1] Tetrahedron, 2005, vol. 61, # 25, p. 6082 - 6087

3
[ 20780-77-2 ]
[ 4445-43-6 ]

Reference： [1] Tetrahedron, 2005, vol. 61, # 25, p. 6082 - 6087

4
[ 63608-68-4 ]
[ 4445-43-6 ]

Reference： [1] Tetrahedron, 2005, vol. 61, # 25, p. 6082 - 6087

5
[ 626-01-7 ]
[ 4445-43-6 ]

Reference： [1] Tetrahedron, 2005, vol. 61, # 25, p. 6082 - 6087

6
[ 135484-83-2 ]
[ 98-80-6 ]
[ 4445-43-6 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 1997, vol. 7, # 13, p. 1595 - 1600

7
[ 99847-13-9 ]
[ 4445-43-6 ]

Reference： [1] Justus Liebigs Annalen der Chemie, 1955, vol. 593, p. 91,109

8
[ 99419-89-3 ]
[ 4445-43-6 ]

Reference： [1] Justus Liebigs Annalen der Chemie, 1955, vol. 593, p. 91,109

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Technical Information

? Arndt-Eistert Homologation ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Friedel-Crafts Reaction ? Hunsdiecker-Borodin Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Leuckart-Wallach Reaction ? Mannich Reaction ? Passerini Reaction ? Petasis Reaction ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Carboxylic Acids ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Ugi Reaction ? Vilsmeier-Haack Reaction

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[ 4445-43-6 ]

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P234	Keep only in original container.
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Code	Phrase
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P314	Get medical advice/attention if you feel unwell.
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P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
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P330	Rinse mouth.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
P380	Evacuate area.
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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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P401
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P402 + P404	Store in a dry place. Store in a closed container.
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
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H205	May mass explode in fire
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H221	Flammable gas
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H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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H311	Toxic in contact with skin
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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
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[ CAS No. 4445-43-6 ] {[proInfo.proName]}

Quality Control of [ 4445-43-6 ]

Related Doc. of [ 4445-43-6 ]

Product Details of [ 4445-43-6 ]

Calculated chemistry of [ 4445-43-6 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 4445-43-6 ]

Application In Synthesis of [ 4445-43-6 ]

[ 4445-43-6 ] Synthesis Path-Upstream 1~8

Technical Information

Related Functional Groups of [ 4445-43-6 ]

Aryls

Amines

Carboxylic Acids

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 4445-43-6 ]