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CAS 1956328-32-7 3-methylquinoline-7-carboxylic acid molecular structure lightbox
CAS RN: 1956328-32-7

3-methylquinoline-7-carboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250117 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1956328-32-7
  • Purity/Analytical Methods: >99.0%
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1956328-32-7 / 3-methylquinoline-7-carboxylic acid

Standard CAS: 1956328-32-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1956328-32-7
Multi CAS
No
Molecular Formula
C11H9NO2
Molecular Weight
187.190000
Exact Mass
187.063329
SMILES
CC1=CC2=C(C=C(C=C2)C(=O)O)N=C1
InChI
InChI=1S/C11H9NO2/c1-7-4-8-2-3-9(11(13)14)5-10(8)12-6-7/h2-6H,1H3,(H,13,14)
InChIKey
DWJJJYVYPBVXKG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.44
TPSA
50.19

LogP / Solubility

WLOGP
2.24
MLOGP
1.97
XLogP3
2.1
Consensus LogP
2.1
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
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)
-2.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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