[ CAS No. 112766-32-2 ] {[proInfo.proName]}

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2D 3D

Structure of 112766-32-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 112766-32-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 112766-32-2 ]

SDS Specification

Alternatived Products of [ 112766-32-2 ]

Product Details of [ 112766-32-2 ]

CAS No. :	112766-32-2	MDL No. :	MFCD09763670
Formula :	C₈H₆N₂O₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QLGJLBPWOCDQQM-UHFFFAOYSA-N
M.W :	162.15	Pubchem ID :	22474326
Synonyms :

Calculated chemistry of [ 112766-32-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.05
TPSA :	65.98 ?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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.66
Log Po/w (XLOGP3) :	0.59
Log Po/w (WLOGP) :	1.26
Log Po/w (MLOGP) :	-0.93
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	0.59

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	3.19 mg/ml ; 0.0197 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	4.58 mg/ml ; 0.0282 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	0.863 mg/ml ; 0.00532 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

Safety of [ 112766-32-2 ]

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

Application In Synthesis of [ 112766-32-2 ]

* 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 [ 112766-32-2 ]

[ 112766-32-2 ] Synthesis Path-Downstream 1~4

1
[ 112766-32-2 ]
[ 1694-92-4 ]
[ 1165803-26-8 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 2780 - 2784

2
[ 112766-32-2 ]
[ 100-39-0 ]
[ 1403746-48-4 ]

Yield	Reaction Conditions	Operation in experiment
67%	With caesium carbonate; In N,N-dimethyl-formamide; at 20.0℃; for 21.0h;	Step 1. benzyl 1H-pyrrolo[3,2-b]pyridine-6-carboxylate To a solution of <strong>[112766-32-2]1H-pyrrolo[3,2-b]pyridine-6-carboxylic acid</strong> (1.37 g, 8.45 mmol) in N,N-dimethylformamide (55 mL) was added cesium carbonate (2.79 g, 8.56 mmol) and benzyl bromide (1.05 mL, 8.64 mmol). The reaction was allowed to stir at room temperature for 17 hours. Additional cesium carbonate (500 mg, 1.54 mmol) and benzyl bromide (0.186 mL, 1.53 mmol) were added, and the reaction was stirred for another 4 hours. The reaction was then quenched with water and diluted with ethyl acetate. The layers were separated and the aqueous was extracted with ethyl acetate three times. The combined organics were washed with water and brine, dried over sodium sulfate, filtered, and concentrated. Purification by flash column chromatography (0-100% ethyl acetate/heptanes) gave the title compound (1.42 g, 67%). +ESI (M+H) 253.3; 1H NMR (400 MHz, DMSO-d6, delta): 11.68 (br. s., 1H), 8.93 (d, J=2.0 Hz, 1H), 8.33 (dd, J=2.0, 1.0 Hz, 1H), 7.93 (t, J=3.0 Hz, 1H), 7.51 (m, 2H), 7.41 (m, 3H), 6.68 (ddd, J=3.1, 2.0, 1.0 Hz, 1H), 5.40 (s, 2H).

Reference： [1]Patent: US2012/270893,2012,A1 .Location in patent: Page/Page column 24-25

3
[ 112766-32-2 ]
[ 100-39-0 ]
[ 1403746-49-5 ]

Reference： [1]Patent: US2012/270893,2012,A1

4
[ 112766-32-2 ]
1-isopropyl-1,4-dihydrospiro[indazole-5,4′-piperidin]-7(6H)-one hydrochloride [ No CAS ]
1-isopropyl-1′-(1H-pyrrolo[3,2-b]pyridine-6-carbonyl)-1,4-dihydrospiro[indazole-5,4′-piperidin]-7(6H)-one [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 10512 - 10526

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Isomers

Technical Information

? Arndt-Eistert Homologation ? Hunsdiecker-Borodin Reaction ? Passerini Reaction ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Amines ? Reactions of Carboxylic Acids ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Ugi Reaction

Historical Records

Related Functional Groups of
[ 112766-32-2 ]

Carboxylic Acids

[ 1190319-18-6 ]

1H-Pyrrolo[3,2-b]pyridine-7-carboxylic acid

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[ 860496-20-4 ]

4-Azaindole-3-carboxylic acid

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[ 878742-33-7 ]

5-(Piperidin-1-yl)nicotinic acid

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[ 1190319-63-1 ]

1H-Pyrrolo[2,3-c]pyridine-4-carboxylic acid

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[ 933736-80-2 ]

2-Methyl-1H-pyrrolo[2,3-c]pyridine-3-carboxylic acid

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Related Parent Nucleus of
[ 112766-32-2 ]

Other Aromatic Heterocycles

[ 1190319-18-6 ]

1H-Pyrrolo[3,2-b]pyridine-7-carboxylic acid

Similarity: 0.97

[ 860496-20-4 ]

4-Azaindole-3-carboxylic acid

Similarity: 0.84

[ 1190319-63-1 ]

1H-Pyrrolo[2,3-c]pyridine-4-carboxylic acid

Similarity: 0.82

[ 952800-39-4 ]

Methyl 1H-pyrrolo[3,2-b]pyridine-3-carboxylate

Similarity: 0.80

[ 933736-80-2 ]

2-Methyl-1H-pyrrolo[2,3-c]pyridine-3-carboxylic acid

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Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
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P222	Do not allow contact with air.
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P285	In case of inadequate ventilation wear respiratory protection.
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P311	Call a POISON CENTER or doctor/physician.
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P313	Get medical advice/attention.
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
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
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P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
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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.
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P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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P373	DO NOT fight fire when fire reaches explosives.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
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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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P413
P420	Store away from other materials.
P422
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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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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H242	Heating may cause a fire
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H401	Toxic to aquatic life
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H411	Toxic to aquatic life with long-lasting effects
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 112766-32-2 ] {[proInfo.proName]}

Quality Control of [ 112766-32-2 ]

Related Doc. of [ 112766-32-2 ]

Product Details of [ 112766-32-2 ]

Calculated chemistry of [ 112766-32-2 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 112766-32-2 ]

Application In Synthesis of [ 112766-32-2 ]

[ 112766-32-2 ] Synthesis Path-Downstream 1~4

Technical Information

Related Functional Groups of [ 112766-32-2 ]

Carboxylic Acids

Related Parent Nucleus of [ 112766-32-2 ]

Other Aromatic Heterocycles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 112766-32-2 ]

Related Parent Nucleus of
[ 112766-32-2 ]