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CAS 117500-15-9 Diethyl 2-(but-3-ynyl)Malonate molecular structure lightbox
CAS RN: 117500-15-9

Diethyl 2-(but-3-ynyl)Malonate

  • Product code: SSC-017357
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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: 1g
  • 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 117500-15-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

117500-15-9 / diethyl 2-but-3-ynylpropanedioate

Diethyl 2-(but-3-yn-1-yl)malonate | diethyl 2-but-3-ynylpropanedioate | Propanedioic acid, 2-(3-butyn-1-yl)-, 1,3-diethyl ester

Standard CAS: 117500-15-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117500-15-9
Multi CAS
No
Molecular Formula
C11H16O4
Molecular Weight
212.240000
Exact Mass
212.104859
SMILES
CCOC(=O)C(CCC#C)C(=O)OCC
InChI
InChI=1S/C11H16O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h1,9H,5-8H2,2-3H3
InChIKey
BOMLONUVVPSLQQ-UHFFFAOYSA-N
Synonyms
Diethyl 2-(but-3-yn-1-yl)malonate diethyl 2-but-3-ynylpropanedioate Propanedioic acid, 2-(3-butyn-1-yl)-, 1,3-diethyl ester Diethyl 2-(but-3-ynyl)Malonate 1,3-diethyl 2-(but-3-yn-1-yl)propanedioate

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.64
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
54.82
TPSA
52.6

LogP / Solubility

WLOGP
1.14
MLOGP
1.01
XLogP3
1.8
Consensus LogP
1.32
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
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)
-3.2

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

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