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CAS 36901-17-4 1-(4-Bromo-5-methyl-thiophen-2-yl)-ethanone molecular structure lightbox
CAS RN: 36901-17-4

1-(4-Bromo-5-methyl-thiophen-2-yl)-ethanone

  • Product code: SSC-144186
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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 36901-17-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

36901-17-4 / 1-(4-bromo-5-methylthiophen-2-yl)ethanone

Standard CAS: 36901-17-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
36901-17-4
Multi CAS
No
Molecular Formula
C7H7BROS
Molecular Weight
219.100000
Exact Mass
217.940100
InChI
InChI=1S/C7H7BrOS/c1-4(9)7-3-6(8)5(2)10-7/h3H,1-2H3
InChIKey
NFSSDAHKODWNNL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
46.76
TPSA
17.07

LogP / Solubility

WLOGP
3.02
MLOGP
2.66
XLogP3
2.7
Consensus LogP
2.79
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
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)
-1.91

Drug-likeness / Medicinal Chemistry

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

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