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CAS 19821-21-7 2-CYANOMETHYL BENZOIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 19821-21-7

2-CYANOMETHYL BENZOIC ACID ETHYL ESTER

  • Product code: SSC-093405
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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 19821-21-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

19821-21-7 / ethyl 2-(cyanomethyl)benzoate

Standard CAS: 19821-21-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19821-21-7
Multi CAS
No
Molecular Formula
C11H11NO2
Molecular Weight
189.210000
Exact Mass
189.078979
SMILES
CCOC(=O)C1=CC=CC=C1CC#N
InChI
InChI=1S/C11H11NO2/c1-2-14-11(13)10-6-4-3-5-9(10)7-8-12/h3-6H,2,7H2,1H3
InChIKey
IASCYHRLSNAZIU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
51.72
TPSA
50.09

LogP / Solubility

WLOGP
1.93
MLOGP
1.7
XLogP3
1.8
Consensus LogP
1.81
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
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)
-2.5

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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