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CAS 2387596-36-1 methyl 1-vinyl-2-oxabicyclo[2.2.2]octane-4-carboxylate molecular structure lightbox
CAS RN: 2387596-36-1

methyl 1-vinyl-2-oxabicyclo[2.2.2]octane-4-carboxylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251002 100mg / 500mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2387596-36-1
  • Purity/Analytical Methods: >99.0%
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2387596-36-1 / methyl 1-ethenyl-2-oxabicyclo[2.2.2]octane-4-carboxylate

Standard CAS: 2387596-36-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2387596-36-1
Multi CAS
No
Molecular Formula
C11H16O3
Molecular Weight
196.240000
Exact Mass
196.109944
SMILES
COC(=O)C12CCC(CC1)(OC2)C=C
InChI
InChI=1S/C11H16O3/c1-3-11-6-4-10(5-7-11,8-14-11)9(12)13-2/h3H,1,4-8H2,2H3
InChIKey
FEFNDVPPPLKCCA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.73
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
51.8
TPSA
35.53

LogP / Solubility

WLOGP
1.67
MLOGP
1.47
XLogP3
1.2
Consensus LogP
1.45
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
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)
-2.73

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
3.5

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