![CAS 1261952-79-7 2′-Methyl-5-nitro-[1,1′-biphenyl]-3-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1261952-79-7.gif)
CAS RN: 1261952-79-7
2′-Methyl-5-nitro-[1,1′-biphenyl]-3-carboxylic acid
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1261952-79-7
- Purity/Analytical Methods: >99.0%
1261952-79-7 / 3-(2-methylphenyl)-5-nitrobenzoic acid
Basic Information
CAS
1261952-79-7
Multi CAS
No
Molecular Formula
C14H11NO4
Molecular Weight
257.240000
Exact Mass
257.068808
SMILES
CC1=CC=CC=C1C2=CC(=CC(=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C14H11NO4/c1-9-4-2-3-5-13(9)10-6-11(14(16)17)8-12(7-10)15(18)19/h2-8H,1H3,(H,16,17)
InChIKey
SQUAMAPZYQSOBB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
70.23
TPSA
80.44
LogP / Solubility
WLOGP
3.27
MLOGP
2.88
XLogP3
3.3
Consensus LogP
3.15
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.4
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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