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CAS 796963-31-0 methyl 3-methylbicyclo[1.1.1]pentane-1-carboxylate molecular structure lightbox
CAS RN: 796963-31-0

methyl 3-methylbicyclo[1.1.1]pentane-1-carboxylate

  • Product code: SSC-188806
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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: 0.25g
  • 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 796963-31-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

796963-31-0 / methyl 3-methylbicyclo[1.1.1]pentane-1-carboxylate

Standard CAS: 796963-31-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
796963-31-0
Multi CAS
No
Molecular Formula
C8H12O2
Molecular Weight
140.180000
Exact Mass
140.083730
InChI
InChI=1S/C8H12O2/c1-7-3-8(4-7,5-7)6(9)10-2/h3-5H2,1-2H3
InChIKey
OSKWOYVMQBXOHM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
36.41
TPSA
26.3

LogP / Solubility

WLOGP
1.35
MLOGP
1.18
XLogP3
1.2
Consensus LogP
1.24
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-1.68
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.81
Class (SILICOS-IT)
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)
-2.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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