[ CAS No. 697739-13-2 ] {[proInfo.proName]}

Name: 697739-13-2|Imidazo[1,5-a]pyridine-8-carboxylic acid|98%
Brand: Ambeed
SKU: A111975
Rating: 93 (26 reviews)

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3d Animation Molecule Structure of 697739-13-2

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Quality Control of [ 697739-13-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 697739-13-2 ]

SDS Specification

Alternatived Products of [ 697739-13-2 ]

Product Details of [ 697739-13-2 ]

CAS No. :	697739-13-2	MDL No. :	MFCD11870762
Formula :	C₈H₆N₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZGKISOIXEAIYMJ-UHFFFAOYSA-N
M.W :	162.15	Pubchem ID :	45088717
Synonyms :

Calculated chemistry of [ 697739-13-2 ]

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 :	1.0
Molar Refractivity :	42.15
TPSA :	54.6 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.01
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	0.29
Consensus Log Po/w :	0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.01 mg/ml ; 0.00626 mol/l
Class :	Soluble
Log S (Ali) :	-2.13
Solubility :	1.2 mg/ml ; 0.00742 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.45
Solubility :	5.77 mg/ml ; 0.0356 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.39

Safety of [ 697739-13-2 ]

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 [ 697739-13-2 ]

* 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.

Upstream synthesis route of [ 697739-13-2 ]
Downstream synthetic route of [ 697739-13-2 ]

[ 697739-13-2 ] Synthesis Path-Upstream 1~2

1
[ 697739-13-2 ]
[ 151509-03-4 ]

Reference： [1] Patent: WO2016/161960, 2016, A1,

2
[ 697739-12-1 ]
[ 697739-13-2 ]

Yield	Reaction Conditions	Operation in experiment
42%	With potassium hydroxide In methanol for 0.5 h; Heating / reflux	Description 36 (8.67 g, 45.6 mmol) and KOH [1. OM in methanol] (91.2 ml, 91.2 mmol) were mixed together and heated to reflux for 30 minutes when HPLC indicated the reaction was complete. The mixture was cooled and evaporated to dryness. Water (50 ml) was then added, and the mixture acidified with 2N HC1 to give a yellow precipitate. The precipitate was filtered and washed successively with water, ethanol, and diethyl ether to give the title compound (3.1 g, 42percent) as a yellow solid

Reference： [1] Patent: WO2004/46133, 2004, A1, . Location in patent: Page 32
[2] Patent: WO2005/28445, 2005, A2, . Location in patent: Page/Page column 28

[ 697739-13-2 ] Synthesis Path-Downstream 1~14

1
[ 697739-12-1 ]
[ 697739-13-2 ]

Yield	Reaction Conditions	Operation in experiment
42%	With potassium hydroxide; In methanol; for 0.5h;Heating / reflux;	Description 36 (8.67 g, 45.6 mmol) and KOH [1. OM in methanol] (91.2 ml, 91.2 mmol) were mixed together and heated to reflux for 30 minutes when HPLC indicated the reaction was complete. The mixture was cooled and evaporated to dryness. Water (50 ml) was then added, and the mixture acidified with 2N HC1 to give a yellow precipitate. The precipitate was filtered and washed successively with water, ethanol, and diethyl ether to give the title compound (3.1 g, 42%) as a yellow solid
		Ethyl imidazo [1, 5-a] pyridine-8-carboxylate (J. Het. CLIEIIZ., 1993,473) (0.21 g) was dissolved in 1M KOH in methanol (5 ml) and the solution heated at reflux for 5 min. The mixture was then concentrated, diluted with water (2 ml) and acidified to pH 1 with 2N HCI. The resulting precipitate was collected by filtration to give imidazo [1, 5-a] pyridine-8-carboxylic acid (80 mg) as a yellow solid.

Reference： [1]Patent: WO2004/46133,2004,A1 .Location in patent: Page 32
[2]Patent: WO2005/28445,2005,A2 .Location in patent: Page/Page column 28

2
[ 697739-13-2 ]
[ 75-65-0 ]
[ 697739-14-3 ]

Yield	Reaction Conditions	Operation in experiment
64%		To a suspension of Description 37 (2.0 g, 12.31 mmol) and triethylamine (1.89 ml, 13.54 mmol) in anhydrous toluene (75 ml) was added diphenylphosphoryl azide (2.92 ml, 13.54 mmol), and the resulting mixture heated at reflux for 1 hour. To this mixture was added 2-methyl-2-propanol (1.74 ML, 18.47 mmol) and heating continued overnight. The mixture was cooled and evaporated, and the residue purified by column chromatography on silica elution with 4% MEOH in DCM + 0.5% NH40H to give the title compound (1.85 g, 64%) as a white solid.

Reference： [1]Patent: WO2004/46133,2004,A1 .Location in patent: Page 32

3
[ 697739-13-2 ]
2-chloro-4-(trans-3-amino-2,2,4,4-tetramethylcyclobutoxy)benzonitrile [ No CAS ]
N-[trans-3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]imidazo[1,5-a]pyridine-8-carboxamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 7705 - 7712

4
[ 697739-13-2 ]
[ 6638-79-5 ]
N-methoxy-N-methylimidazo[1,5-a]pyridine-8-carboxamide [ No CAS ]