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CAS 10133-24-1 7-BROMOMETHYL-BENZO[B]THIOPHENE molecular structure lightbox
CAS RN: 10133-24-1

7-BROMOMETHYL-BENZO[B]THIOPHENE

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Batchno.20250913 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS10133-24-1
  • Purity/Analytical Methods: >99.0%
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10133-24-1 / 7-(bromomethyl)-1-benzothiophene

7-(Bromomethyl)-1-benzothiophene | RefChem:545197 | 689-741-4

Standard CAS: 10133-24-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10133-24-1
Multi CAS
No
Molecular Formula
C9H7BrS
Molecular Weight
227.120000
Exact Mass
225.945180
SMILES
C1=CC2=C(C(=C1)CBr)SC=C2
InChI
InChI=1S/C9H7BrS/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-5H,6H2
InChIKey
CBWUJYGWPDPIFY-UHFFFAOYSA-N
Synonyms
7-(Bromomethyl)-1-benzothiophene RefChem:545197 689-741-4 7-(bromomethyl)benzo[b]thiophene 7-bromomethyl-benzo[b]thiophene

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
54.46
TPSA
28.2000

LogP / Solubility

WLOGP
3.8
MLOGP
3.34
XLogP3
3.5
Consensus LogP
3.55
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
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)
-1.41

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (50%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501

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