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CAS 100004-94-2 2-(3-Methylphenyl)isonicotinic acid molecular structure lightbox
CAS RN: 100004-94-2

2-(3-Methylphenyl)isonicotinic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250627 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS100004-94-2
  • Purity/Analytical Methods: >99.0%
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100004-94-2 / 2-(3-methylphenyl)pyridine-4-carboxylic acid

100004-94-2 | 2-(M-tolyl)isonicotinic acid | 2-(3-METHYLPHENYL)ISONICOTINIC ACID

Standard CAS: 100004-94-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100004-94-2
Multi CAS
No
Molecular Formula
C13H11NO2
Molecular Weight
213.230000
Exact Mass
213.078979
SMILES
CC1=CC(=CC=C1)C2=NC=CC(=C2)C(=O)O
InChI
InChI=1S/C13H11NO2/c1-9-3-2-4-10(7-9)12-8-11(13(15)16)5-6-14-12/h2-8H,1H3,(H,15,16)
InChIKey
IAIXMJKQOKCRSW-UHFFFAOYSA-N
Synonyms
100004-94-2 2-(M-tolyl)isonicotinic acid 2-(3-METHYLPHENYL)ISONICOTINIC ACID 2-(3-Methylphenyl)pyridine-4-carboxylic acid 4-Pyridinecarboxylic acid, 2-(3-methylphenyl)-

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.37
TPSA
50.19

LogP / Solubility

WLOGP
2.76
MLOGP
2.43
XLogP3
2.7
Consensus LogP
2.63
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.06

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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