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CAS 14025-79-7 2-CYANO-2-PHENYLACETIC ACID molecular structure lightbox
CAS RN: 14025-79-7

2-CYANO-2-PHENYLACETIC ACID

  • Product code: SSC-050785
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.25g, 0.1g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 14025-79-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 2 In Stock Beijing Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

14025-79-7 / 2-cyano-2-phenylacetic acid

Standard CAS: 14025-79-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
14025-79-7
Multi CAS
No
Molecular Formula
C9H7NO2
Molecular Weight
161.160000
Exact Mass
161.047678
SMILES
C1=CC=C(C=C1)C(C#N)C(=O)O
InChI
InChI=1S/C9H7NO2/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8H,(H,11,12)
InChIKey
DKFPBXQCCCIWLC-UHFFFAOYSA-N

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
42.43
TPSA
61.09

LogP / Solubility

WLOGP
1.38
MLOGP
1.21
XLogP3
1.4
Consensus LogP
1.33
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.09
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)
-2.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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