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CAS 19076-18-7 5-Bromo-7-methylbenzo[b]thiophene molecular structure lightbox
CAS RN: 19076-18-7

5-Bromo-7-methylbenzo[b]thiophene

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  • Product code: starshine_CAS19076-18-7
  • Purity/Analytical Methods: >99.0%
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19076-18-7 / 5-bromo-7-methyl-1-benzothiophene

Standard CAS: 19076-18-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
19076-18-7
Multi CAS
No
Molecular Formula
C9H7BrS
Molecular Weight
227.120000
Exact Mass
225.945180
SMILES
CC1=CC(=CC2=C1SC=C2)Br
InChI
InChI=1S/C9H7BrS/c1-6-4-8(10)5-7-2-3-11-9(6)7/h2-5H,1H3
InChIKey
NWIWVKHDCCPTOV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.11
H-bond acceptors
1
Molar refractivity
54.26
TPSA
28.2000

LogP / Solubility

WLOGP
3.97
MLOGP
3.5
XLogP3
4
Consensus LogP
3.82
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.43
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)
-1.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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