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CAS 10531-41-6 2-(Bromoacetyl)thiophene molecular structure lightbox
CAS RN: 10531-41-6

2-(Bromoacetyl)thiophene

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250920 250mg / 1g / 5g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: ICTB5383
  • Purity/Analytical Methods: >95.0%(GC)
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10531-41-6 / 2-bromo-1-thiophen-2-ylethanone

1-(4-Bromo-2-Thienyl)Ethan-1-One | RefChem:424897 | 639-335-8

Standard CAS: 10531-41-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10531-41-6
Multi CAS
Yes
Molecular Formula
C6H5BrOS
Molecular Weight
205.070000
Exact Mass
203.924450
SMILES
C1=CSC(=C1)C(=O)CBr
InChI
InChI=1S/C6H5BrOS/c7-4-5(8)6-2-1-3-9-6/h1-3H,4H2
InChIKey
UHWNENCHFSDZQP-UHFFFAOYSA-N
Synonyms
1-(4-Bromo-2-Thienyl)Ethan-1-One RefChem:424897 639-335-8 2-acetyl-4-bromothiophene 1-(4-bromothiophen-2-yl)ethanone

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
42.44
TPSA
17.07

LogP / Solubility

WLOGP
2.33
MLOGP
2.05
XLogP3
2
Consensus LogP
2.13
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32

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 (85.1%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (97.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H317 (85.1%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P260, P261, P264, P270, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P333+P317, P362+P364, P363, P405, and P501

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