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CAS 42520-90-1 2-(5-chlorothiophen-2-yl)acetonitrile molecular structure lightbox
CAS RN: 42520-90-1

2-(5-chlorothiophen-2-yl)acetonitrile

  • Product code: SSC-150819
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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: 5g
  • 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 42520-90-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

42520-90-1 / 2-(5-chlorothiophen-2-yl)acetonitrile

Standard CAS: 42520-90-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
42520-90-1
Multi CAS
No
Molecular Formula
C6H4CLNS
Molecular Weight
157.620000
Exact Mass
156.975298
InChI
InChI=1S/C6H4ClNS/c7-6-2-1-5(9-6)3-4-8/h1-2H,3H2
InChIKey
PJYSKWNXENCVHP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
38.65
TPSA
23.79

LogP / Solubility

WLOGP
2.47
MLOGP
2.17
XLogP3
2.3
Consensus LogP
2.31
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
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)
-1.93

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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