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CAS 17512-61-7 3-(BROMOMETHYL)-7-CHLORO BENZO[B]THIOPHENE molecular structure lightbox
CAS RN: 17512-61-7

3-(BROMOMETHYL)-7-CHLORO BENZO[B]THIOPHENE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260121 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS17512-61-7
  • Purity/Analytical Methods: >99.0%
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17512-61-7 / 3-(bromomethyl)-7-chloro-1-benzothiophene

Standard CAS: 17512-61-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17512-61-7
Multi CAS
No
Molecular Formula
C9H6BrClS
Molecular Weight
261.570000
Exact Mass
259.906210
SMILES
C1=CC2=C(C(=C1)Cl)SC=C2CBr
InChI
InChI=1S/C9H6BrClS/c10-4-6-5-12-9-7(6)2-1-3-8(9)11/h1-3,5H,4H2
InChIKey
OFKWTWJUANJQNU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
59.47
TPSA
28.2000

LogP / Solubility

WLOGP
4.45
MLOGP
3.92
XLogP3
4.1
Consensus LogP
4.16
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.17
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.16

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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