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CAS 106851-53-0 2-(2-BROMOPHENYL)THIOPHENE molecular structure lightbox
CAS RN: 106851-53-0

2-(2-BROMOPHENYL)THIOPHENE

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  • Product code: starshine_CAS106851-53-0
  • Purity/Analytical Methods: >99.0%
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106851-53-0 / 2-(2-bromophenyl)thiophene

2-(2-bromophenyl)thiophene | DTXSID60383780 | RefChem:250513

Standard CAS: 106851-53-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
106851-53-0
Multi CAS
No
Molecular Formula
C10H7BrS
Molecular Weight
239.130000
Exact Mass
237.945180
SMILES
C1=CC=C(C(=C1)C2=CC=CS2)Br
InChI
InChI=1S/C10H7BrS/c11-9-5-2-1-4-8(9)10-6-3-7-12-10/h1-7H
InChIKey
GBJBSICXZXSQAJ-UHFFFAOYSA-N
Synonyms
2-(2-bromophenyl)thiophene DTXSID60383780 RefChem:250513 DTXCID70334804 641-343-1

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
57.46
TPSA
28.2000

LogP / Solubility

WLOGP
4.18
MLOGP
3.68
XLogP3
4
Consensus LogP
3.95
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
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)
-1.21

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)
Flammable
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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