[email protected]
CAS 14447-18-8 BENZYL CYANOACETATE molecular structure lightbox
CAS RN: 14447-18-8

BENZYL CYANOACETATE

  • Product code: SSC-055667
GET A QUOTE
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, 5g, 25g, 100g
  • Available purity: ≥98%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 14447-18-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Shanghai Inquiry
5g ≥98% 0 Out of Stock Beijing Inquiry
25g ≥98% 0 Out of Stock Beijing Inquiry
100g ≥98% 0 Out of Stock Beijing Inquiry

14447-18-8 / benzyl 2-cyanoacetate

Standard CAS: 14447-18-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
14447-18-8
Multi CAS
No
Molecular Formula
C10H9NO2
Molecular Weight
175.180000
Exact Mass
175.063329
SMILES
C1=CC=C(C=C1)COC(=O)CC#N
InChI
InChI=1S/C10H9NO2/c11-7-6-10(12)13-8-9-4-2-1-3-5-9/h1-5H,6,8H2
InChIKey
RCUIWQWWDLZNMS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
46.47
TPSA
50.09

LogP / Solubility

WLOGP
1.64
MLOGP
1.44
XLogP3
1.8
Consensus LogP
1.63
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
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)
-2.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

Customers Also Viewed

Get In Touch

Contact Us