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CAS 80577-93-1 3-Thiophenecarbonitrile, 5-acetyl- (9CI) molecular structure lightbox
CAS RN: 80577-93-1

3-Thiophenecarbonitrile, 5-acetyl- (9CI)

  • Product code: SSC-189358
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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 80577-93-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

80577-93-1 / 5-acetylthiophene-3-carbonitrile

Standard CAS: 80577-93-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80577-93-1
Multi CAS
No
Molecular Formula
C7H5NOS
Molecular Weight
151.190000
Exact Mass
151.009185
InChI
InChI=1S/C7H5NOS/c1-5(9)7-2-6(3-8)4-10-7/h2,4H,1H3
InChIKey
XOOVGXRAIYZGMI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
39.04
TPSA
40.86

LogP / Solubility

WLOGP
1.82
MLOGP
1.6
XLogP3
1.3
Consensus LogP
1.57
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
Class (SILICOS-IT)
Moderately 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)
-2.35

Drug-likeness / Medicinal Chemistry

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

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