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CAS 81997-76-4 (2E)-3-[(4S)-2,2-DiMethyl-1,3-dioxolan-4-yl]-2-Methyl-2-propenoic acid ethyl ester molecular structure lightbox
CAS RN: 81997-76-4

(2E)-3-[(4S)-2,2-DiMethyl-1,3-dioxolan-4-yl]-2-Methyl-2-propenoic acid ethyl ester

  • Product code: SSC-190240
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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 81997-76-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

81997-76-4 / ethyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate

Standard CAS: 81997-76-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
81997-76-4
Multi CAS
Yes
Molecular Formula
C11H18O4
Molecular Weight
214.260000
Exact Mass
214.120509
InChI
InChI=1S/C11H18O4/c1-5-13-10(12)8(2)6-9-7-14-11(3,4)15-9/h6,9H,5,7H2,1-4H3/b8-6+/t9-/m0/s1
InChIKey
GYGMOLHWGMLEGA-ORZBULNSSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.73
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
55.29
TPSA
44.76

LogP / Solubility

WLOGP
1.65
MLOGP
1.45
XLogP3
1.3
Consensus LogP
1.47
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
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)
-2.86

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
2

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