CAS RN: 10177-08-9
2-Hydroxy-5-phenylnicotinic acid
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS10177-08-9
- Purity/Analytical Methods: >99.0%
10177-08-9 / 2-oxo-5-phenyl-1H-pyridine-3-carboxylic acid
2-Oxo-5-phenyl-1,2-dihydropyridine-3-carboxylic acid | 2-HYDROXY-5-PHENYLNICOTINIC ACID | 2-oxo-5-phenyl-1H-pyridine-3-carboxylic Acid
Basic Information
CAS
10177-08-9
Multi CAS
Yes
Molecular Formula
C12H9NO3
Molecular Weight
215.200000
Exact Mass
215.058243
SMILES
C1=CC=C(C=C1)C2=CNC(=O)C(=C2)C(=O)O
InChI
InChI=1S/C12H9NO3/c14-11-10(12(15)16)6-9(7-13-11)8-4-2-1-3-5-8/h1-7H,(H,13,14)(H,15,16)
InChIKey
SIHMMTANWQXEHE-UHFFFAOYSA-N
Synonyms
2-Oxo-5-phenyl-1,2-dihydropyridine-3-carboxylic acid
2-HYDROXY-5-PHENYLNICOTINIC ACID
2-oxo-5-phenyl-1H-pyridine-3-carboxylic Acid
3-Pyridinecarboxylic acid, 1,2-dihydro-2-oxo-5-phenyl-
MFCD22421597
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
59.46
TPSA
70.16
LogP / Solubility
WLOGP
1.74
MLOGP
1.53
XLogP3
1.7
Consensus LogP
1.66
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
Class (SILICOS-IT)
Moderately soluble
ADME
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)
-2.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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METHYL 5-PHENYLNICOTINATE
- CAS RN: 10177-13-6
- Product Code: starshine_CAS10177-13-6
- Purity/Analytical method: >99.0%
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5-phenylpyridine-3-carboxamide
- CAS RN: 10177-15-8
- Product Code: starshine_CAS10177-15-8
- Purity/Analytical method: >99.0%
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