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CAS 146257-38-7 8-Quinolinesulfonic acid, 2-methyl- molecular structure lightbox
CAS RN: 146257-38-7

8-Quinolinesulfonic acid, 2-methyl-

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Batchno.20251207 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS146257-38-7
  • Purity/Analytical Methods: >99.0%
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146257-38-7 / 2-methylquinoline-8-sulfonic acid

Standard CAS: 146257-38-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
146257-38-7
Multi CAS
No
Molecular Formula
C10H9NO3S
Molecular Weight
223.250000
Exact Mass
223.030314
SMILES
CC1=NC2=C(C=CC=C2S(=O)(=O)O)C=C1
InChI
InChI=1S/C10H9NO3S/c1-7-5-6-8-3-2-4-9(10(8)11-7)15(12,13)14/h2-6H,1H3,(H,12,13,14)
InChIKey
ZSBMDUMZTUVHRL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.29
TPSA
67.26

LogP / Solubility

WLOGP
1.79
MLOGP
1.58
XLogP3
1.4
Consensus LogP
1.59
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
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)
-2.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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