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CAS 117753-06-7 2-(4-cyanophenyl)acetamide molecular structure lightbox
CAS RN: 117753-06-7

2-(4-cyanophenyl)acetamide

  • Product code: SSC-017612
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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 117753-06-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

117753-06-7 / 2-(4-cyanophenyl)acetamide

2-(4-cyanophenyl)acetamide | MFCD18265396 | 4-cyanophenylacetamide

Standard CAS: 117753-06-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117753-06-7
Multi CAS
No
Molecular Formula
C9H8N2O
Molecular Weight
160.170000
Exact Mass
160.063663
SMILES
C1=CC(=CC=C1CC(=O)N)C#N
InChI
InChI=1S/C9H8N2O/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5H2,(H2,11,12)
InChIKey
NRNFOCWICHLLEQ-UHFFFAOYSA-N
Synonyms
2-(4-cyanophenyl)acetamide MFCD18265396 4-cyanophenylacetamide (4-cyanophenyl)acetamide 2-(4-Cyano-phenyl)-acetamide

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.06
TPSA
66.88

LogP / Solubility

WLOGP
0.59
MLOGP
0.51
XLogP3
0.7
Consensus LogP
0.6
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.3
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.43
Class (SILICOS-IT)
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)
-3.28

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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