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CAS 14650-19-2 3-(2-chlorophenyl)-2-cyanopropanoic acid molecular structure lightbox
CAS RN: 14650-19-2

3-(2-chlorophenyl)-2-cyanopropanoic acid

  • Product code: SSC-057510
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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 14650-19-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

14650-19-2 / 3-(2-chlorophenyl)-2-cyanopropanoic acid

Standard CAS: 14650-19-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
14650-19-2
Multi CAS
No
Molecular Formula
C10H8ClNO2
Molecular Weight
209.630000
Exact Mass
209.024356
SMILES
C1=CC=C(C(=C1)CC(C#N)C(=O)O)Cl
InChI
InChI=1S/C10H8ClNO2/c11-9-4-2-1-3-7(9)5-8(6-12)10(13)14/h1-4,8H,5H2,(H,13,14)
InChIKey
KSLANAUEYUSFCF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.89
TPSA
61.09

LogP / Solubility

WLOGP
2.11
MLOGP
1.86
XLogP3
2.3
Consensus LogP
2.09
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
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)
-2.5

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (97.4%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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