[ CAS No. 4385-77-7 ] {[proInfo.proName]}

Name: 4385-77-7|3-Pyridin-3-yl-benzoic acid|97%
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SKU: A568539
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3d Animation Molecule Structure of 4385-77-7

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Quality Control of [ 4385-77-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 4385-77-7 ]

SDS Specification

Alternatived Products of [ 4385-77-7 ]

Product Details of [ 4385-77-7 ]

CAS No. :	4385-77-7	MDL No. :	MFCD03426512
Formula :	C₁₂H₉NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PXASTGBSGPFLFJ-UHFFFAOYSA-N
M.W :	199.21	Pubchem ID :	2795575
Synonyms :

Calculated chemistry of [ 4385-77-7 ]

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.63
TPSA :	50.19 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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	2.0
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.319 mg/ml ; 0.0016 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.416 mg/ml ; 0.00209 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.92
Solubility :	0.0239 mg/ml ; 0.00012 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Safety of [ 4385-77-7 ]

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 [ 4385-77-7 ]

* 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 [ 4385-77-7 ]
Downstream synthetic route of [ 4385-77-7 ]

[ 4385-77-7 ] Synthesis Path-Upstream 1~4

1
[ 626-55-1 ]
[ 25487-66-5 ]
[ 4385-77-7 ]

Yield	Reaction Conditions	Operation in experiment
83%	With potassium carbonate In water; acetonitrileReflux	Example 163 A3-(pyridin-3-yl)benzoic acid; To a solution of 3-boronobenzoic acid (1.5 g, 9 mmol) and 3-bromopyridine (1.5 g, 9.9 mmol) in acetonitrile (40 mL) and water (40 mL), potassium carbonate (5.5 g, 40 mmol), Bis(triphenylphosphine)palladium(II) chloride (400 mg, 0.37 mmol) was added. The mixture was stirred under reflux overnight. Then the hot suspension was filtered and concentrated to half of the original volume and washed with dichloromethane. The aquatic phase was adjusted to pH=3 with hydrochloric acid (1 M) and filtrated, washed with water. The residue was dried in vacuum to obtain 1.5 g of 3-(pyridin-3-yl)benzoic acid. Yield: 83percent. LC-MS (ESI) m/z: 200 (M+1)⁺.

Reference： [1] Synlett, 2000, # 6, p. 829 - 831
[2] Patent: US2009/197863, 2009, A1, . Location in patent: Page/Page column 76
[3] Journal of the American Chemical Society, 2013, vol. 135, # 5, p. 1853 - 1863
[4] Patent: JP5743418, 2015, B2, . Location in patent: Paragraph 0142; 0143; 0144

2
[ 4385-67-5 ]
[ 4385-77-7 ]

Reference： [1] Journal of Medicinal Chemistry, 1981, vol. 24, # 12, p. 1475 - 1482

3
[ 626-55-1 ]
[ 4385-77-7 ]

Reference： [1] Journal of Medicinal Chemistry, 1981, vol. 24, # 12, p. 1475 - 1482

4
[ 28987-79-3 ]
[ 4385-77-7 ]

Reference： [1] Journal of Medicinal Chemistry, 1981, vol. 24, # 12, p. 1475 - 1482