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CAS 1956331-36-4 3-bromoquinoline-7-sulfonyl chloride molecular structure lightbox
CAS RN: 1956331-36-4

3-bromoquinoline-7-sulfonyl chloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250817 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1956331-36-4
  • Purity/Analytical Methods: >99.0%
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1956331-36-4 / 3-bromoquinoline-7-sulfonyl chloride

Standard CAS: 1956331-36-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1956331-36-4
Multi CAS
No
Molecular Formula
C9H5BrClNO2S
Molecular Weight
306.560000
Exact Mass
304.891290
SMILES
C1=CC(=CC2=NC=C(C=C21)Br)S(=O)(=O)Cl
InChI
InChI=1S/C9H5BrClNO2S/c10-7-3-6-1-2-8(15(11,13)14)4-9(6)12-5-7/h1-5H
InChIKey
BPYUHQBHDQWAHN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
62.48
TPSA
47.03

LogP / Solubility

WLOGP
2.92
MLOGP
2.59
XLogP3
2.9
Consensus LogP
2.8
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.2
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51

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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