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CAS 7315-17-5 3-(2-CHLOROPHENYL)PROPIONITRILE molecular structure lightbox
CAS RN: 7315-17-5

3-(2-CHLOROPHENYL)PROPIONITRILE

  • Product code: SSC-182616
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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: ≥97%
  • 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 7315-17-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Beijing Inquiry

7315-17-5 / 3-(2-chlorophenyl)propanenitrile

Standard CAS: 7315-17-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
7315-17-5
Multi CAS
Yes
Molecular Formula
C9H8CLN
Molecular Weight
165.620000
Exact Mass
165.034527
InChI
InChI=1S/C9H8ClN/c10-9-6-2-1-4-8(9)5-3-7-11/h1-2,4,6H,3,5H2
InChIKey
MMTXIUJWFHJGBA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
45.39
TPSA
23.79

LogP / Solubility

WLOGP
2.8
MLOGP
2.46
XLogP3
2.5
Consensus LogP
2.59
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.3
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)
-1.75

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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