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CAS 1956385-35-5 3-bromo-8-(methylsulfonyl)quinoline molecular structure lightbox
CAS RN: 1956385-35-5

3-bromo-8-(methylsulfonyl)quinoline

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250913 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1956385-35-5
  • Purity/Analytical Methods: >99.0%
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1956385-35-5 / 3-bromo-8-methylsulfonylquinoline

Standard CAS: 1956385-35-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1956385-35-5
Multi CAS
No
Molecular Formula
C10H8BrNO2S
Molecular Weight
286.150000
Exact Mass
284.945910
SMILES
CS(=O)(=O)C1=CC=CC2=CC(=CN=C21)Br
InChI
InChI=1S/C10H8BrNO2S/c1-15(13,14)9-4-2-3-7-5-8(11)6-12-10(7)9/h2-6H,1H3
InChIKey
ORPQSKGINOMBKK-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
Molar refractivity
62.55
TPSA
47.03

LogP / Solubility

WLOGP
2.4
MLOGP
2.12
XLogP3
1.8
Consensus LogP
2.11
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
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)
-2.76

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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