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CAS 17216-62-5 Diethyl (2-Cyanoethyl)malonate molecular structure lightbox
CAS RN: 17216-62-5

Diethyl (2-Cyanoethyl)malonate

Product Availability

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251030 100g In stock Inquiry
Batchno.20260429 25g In stock Inquiry
Batchno.20260616 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250419 1g / 5g / 25g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: SSC-075712
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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: 25g
  • Available purity: ≥98%
  • 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 17216-62-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥98% 0 Out of Stock Shenzhen Inquiry

17216-62-5 / diethyl 2-(2-cyanoethyl)propanedioate

Standard CAS: 17216-62-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17216-62-5
Multi CAS
No
Molecular Formula
C10H15NO4
Molecular Weight
213.230000
Exact Mass
213.100108
SMILES
CCOC(=O)C(CCC#N)C(=O)OCC
InChI
InChI=1S/C10H15NO4/c1-3-14-9(12)8(6-5-7-11)10(13)15-4-2/h8H,3-6H2,1-2H3
InChIKey
YJJLOESDBPRZIP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.7
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
51.6
TPSA
76.39

LogP / Solubility

WLOGP
1.03
MLOGP
0.91
XLogP3
1
Consensus LogP
0.98
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
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)
-3.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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