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CAS 31696-00-1 DIETHYL 3-BUTENYLMALONATE molecular structure lightbox
CAS RN: 31696-00-1

DIETHYL 3-BUTENYLMALONATE

  • Product code: SSC-137105
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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 31696-00-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

31696-00-1 / diethyl 2-but-3-enylpropanedioate

Standard CAS: 31696-00-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
31696-00-1
Multi CAS
No
Molecular Formula
C11H18O4
Molecular Weight
214.260000
Exact Mass
214.120509
InChI
InChI=1S/C11H18O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h4,9H,1,5-8H2,2-3H3
InChIKey
SNZFLJWANPHXKY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.64
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
56.19
TPSA
52.6

LogP / Solubility

WLOGP
1.7
MLOGP
1.49
XLogP3
2.4
Consensus LogP
1.86
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.3
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82

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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