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CAS 50460-05-4 Ethanone, 1-(5-acetyl-2-thienyl)-2-chloro- (9CI) molecular structure lightbox
CAS RN: 50460-05-4

Ethanone, 1-(5-acetyl-2-thienyl)-2-chloro- (9CI)

  • Product code: SSC-157008
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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 50460-05-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

50460-05-4 / 1-(5-acetylthiophen-2-yl)-2-chloroethanone

Standard CAS: 50460-05-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
50460-05-4
Multi CAS
No
Molecular Formula
C8H7CLO2S
Molecular Weight
202.660000
Exact Mass
201.985528
InChI
InChI=1S/C8H7ClO2S/c1-5(10)7-2-3-8(12-7)6(11)4-9/h2-3H,4H2,1H3
InChIKey
MFRGLFZRUTXPTQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
49.37
TPSA
34.14

LogP / Solubility

WLOGP
2.37
MLOGP
2.09
XLogP3
2.3
Consensus LogP
2.25
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.31
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)
-2.27

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

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