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CAS 1131-87-9 1-(1-BENZOTHIOPHEN-5-YL)-2-BROMO-1-ETHANONE molecular structure lightbox
CAS RN: 1131-87-9

1-(1-BENZOTHIOPHEN-5-YL)-2-BROMO-1-ETHANONE

  • Product code: SSC-013286
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1131-87-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1131-87-9 / 1-(1-benzothiophen-5-yl)-2-bromoethanone

1-(1-Benzothiophen-5-yl)-2-bromo-1-ethanone | 1-(1-benzothiophen-5-yl)-2-bromoethanone | 1-(Benzo[b]thiophen-5-yl)-2-bromoethanone

Standard CAS: 1131-87-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1131-87-9
Multi CAS
No
Molecular Formula
C10H7BrOS
Molecular Weight
255.130000
Exact Mass
253.940100
SMILES
C1=CC2=C(C=CS2)C=C1C(=O)CBr
InChI
InChI=1S/C10H7BrOS/c11-6-9(12)7-1-2-10-8(5-7)3-4-13-10/h1-5H,6H2
InChIKey
NTQPGUCRHJHYIA-UHFFFAOYSA-N
Synonyms
1-(1-Benzothiophen-5-yl)-2-bromo-1-ethanone 1-(1-benzothiophen-5-yl)-2-bromoethanone 1-(Benzo[b]thiophen-5-yl)-2-bromoethanone 5-(Bromoacetyl)benzo[b]thiophene MFCD07368508

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
59.95
TPSA
17.07

LogP / Solubility

WLOGP
3.48
MLOGP
3.07
XLogP3
3.6
Consensus LogP
3.38
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.45
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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