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

Name: 112766-32-2|1H-Pyrrolo[3,2-b]pyridine-6-carboxylic acid|96%
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3d Animation Molecule Structure of 112766-32-2

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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 :	-
Linear Structure Formula :	-	InChI Key :	QLGJLBPWOCDQQM-UHFFFAOYSA-N
M.W :	162.15	Pubchem ID :	22474326
Synonyms :

Calculated chemistry of [ 112766-32-2 ]

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 Å²

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:	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 [ 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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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.
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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.
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H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ 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 ]

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

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 ]