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CAS 1956331-41-1 8-(methylsulfonyl)quinoline-3-carboxylic acid molecular structure lightbox
CAS RN: 1956331-41-1

8-(methylsulfonyl)quinoline-3-carboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250703 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1956331-41-1
  • Purity/Analytical Methods: >99.0%
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1956331-41-1 / 8-methylsulfonylquinoline-3-carboxylic acid

Standard CAS: 1956331-41-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1956331-41-1
Multi CAS
No
Molecular Formula
C11H9NO4S
Molecular Weight
251.260000
Exact Mass
251.025229
SMILES
CS(=O)(=O)C1=CC=CC2=CC(=CN=C21)C(=O)O
InChI
InChI=1S/C11H9NO4S/c1-17(15,16)9-4-2-3-7-5-8(11(13)14)6-12-10(7)9/h2-6H,1H3,(H,13,14)
InChIKey
GWCGDCPOQHPRHD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
61.81
TPSA
84.33

LogP / Solubility

WLOGP
1.34
MLOGP
1.18
XLogP3
1
Consensus LogP
1.17
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.3

Drug-likeness / Medicinal Chemistry

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

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