[email protected]
CAS 939-56-0 BENZOIC ACID CYANOMETHYL ESTER molecular structure lightbox
CAS RN: 939-56-0

BENZOIC ACID CYANOMETHYL ESTER

  • Product code: SSC-208400
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: 25g
  • Available purity: ≥95%
  • 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 939-56-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Beijing Inquiry

939-56-0 / cyanomethyl benzoate

Standard CAS: 939-56-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
939-56-0
Multi CAS
Yes
Molecular Formula
C9H7NO2
Molecular Weight
161.160000
Exact Mass
161.047678
InChI
InChI=1S/C9H7NO2/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5H,7H2
InChIKey
AMCQNAFTZBNILI-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
3
Molar refractivity
42.34
TPSA
50.09

LogP / Solubility

WLOGP
1.37
MLOGP
1.2
XLogP3
1.5
Consensus LogP
1.36
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.08
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)
-2.73

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us