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CAS 10133-19-4 4-(Bromomethyl)benzo[b]thiophene molecular structure lightbox
CAS RN: 10133-19-4

4-(Bromomethyl)benzo[b]thiophene

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251009 50mg / 250mg / 1g Confirm by inquiry Shandong Inquiry
  • Product code: starshine_CAS10133-19-4
  • Purity/Analytical Methods: >99.0%
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10133-19-4 / 4-(bromomethyl)-1-benzothiophene

4-(Bromomethyl)benzo[b]thiophene | 4-(bromomethyl)-1-benzothiophene | 4-(bromomethyl)benzothiophene

Standard CAS: 10133-19-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
10133-19-4
Multi CAS
No
Molecular Formula
C9H7BrS
Molecular Weight
227.120000
Exact Mass
225.945180
SMILES
C1=CC(=C2C=CSC2=C1)CBr
InChI
InChI=1S/C9H7BrS/c10-6-7-2-1-3-9-8(7)4-5-11-9/h1-5H,6H2
InChIKey
BWSYNCRSNIKJGK-UHFFFAOYSA-N
Synonyms
4-(Bromomethyl)benzo[b]thiophene 4-(bromomethyl)-1-benzothiophene 4-(bromomethyl)benzothiophene BS-53252 E76745

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

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