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CAS 52917-64-3 ethyl bicyclo[4.1.0]heptane-7-carboxylate molecular structure lightbox
CAS RN: 52917-64-3

ethyl bicyclo[4.1.0]heptane-7-carboxylate

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250820 250mg / 1g / 5g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS52917-64-3
  • Purity/Analytical Methods: >99.0%
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52917-64-3 / ethyl bicyclo[4.1.0]heptane-7-carboxylate

Standard CAS: 52917-64-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52917-64-3
Multi CAS
Yes
Molecular Formula
C10H16O2
Molecular Weight
168.230000
Exact Mass
168.115030
InChI
InChI=1S/C10H16O2/c1-2-12-10(11)9-7-5-3-4-6-8(7)9/h7-9H,2-6H2,1H3
InChIKey
HEMMSWMOEFGELR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
45.57
TPSA
26.3

LogP / Solubility

WLOGP
1.99
MLOGP
1.74
XLogP3
2.7
Consensus LogP
2.14
Log S (ESOL)
-2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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