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CAS 17920-23-9 Diethyl 2-Propynylmalonate molecular structure lightbox
CAS RN: 17920-23-9

Diethyl 2-Propynylmalonate

  • Product code: SSC-079840
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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: ≥97%
  • 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 17920-23-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Beijing Inquiry

17920-23-9 / diethyl 2-prop-2-ynylpropanedioate

Standard CAS: 17920-23-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17920-23-9
Multi CAS
No
Molecular Formula
C10H14O4
Molecular Weight
198.220000
Exact Mass
198.089209
SMILES
CCOC(=O)C(CC#C)C(=O)OCC
InChI
InChI=1S/C10H14O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h1,8H,5-7H2,2-3H3
InChIKey
FKXOELIKVUIBLP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.6
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
50.21
TPSA
52.6

LogP / Solubility

WLOGP
0.75
MLOGP
0.66
XLogP3
1.4
Consensus LogP
0.94
Log S (ESOL)
-1.21
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.17
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)
-3.4

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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