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CAS 185067-05-4 DIETHYL (ALPHA-CYANOBENZYL)MALONATE molecular structure lightbox
CAS RN: 185067-05-4

DIETHYL (ALPHA-CYANOBENZYL)MALONATE

  • Product code: SSC-085608
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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 185067-05-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

185067-05-4 / diethyl 2-[cyano(phenyl)methyl]propanedioate

Standard CAS: 185067-05-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
185067-05-4
Multi CAS
No
Molecular Formula
C15H17NO4
Molecular Weight
275.300000
Exact Mass
275.115758
SMILES
CCOC(=O)C(C(C#N)C1=CC=CC=C1)C(=O)OCC
InChI
InChI=1S/C15H17NO4/c1-3-19-14(17)13(15(18)20-4-2)12(10-16)11-8-6-5-7-9-11/h5-9,12-13H,3-4H2,1-2H3
InChIKey
OCBLUPJLUUEJLO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
71.55
TPSA
76.39

LogP / Solubility

WLOGP
2.04
MLOGP
1.8
XLogP3
2.3
Consensus LogP
2.05
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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