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CAS 72814-76-7 1-METHYLBICYCLO[4.1.0]HEPTAN-3-ONE molecular structure lightbox
CAS RN: 72814-76-7

1-METHYLBICYCLO[4.1.0]HEPTAN-3-ONE

  • Product code: SSC-182314
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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 72814-76-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

72814-76-7 / 1-methylbicyclo[4.1.0]heptan-3-one

Standard CAS: 72814-76-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
72814-76-7
Multi CAS
No
Molecular Formula
C8H12O
Molecular Weight
124.180000
Exact Mass
124.088815
InChI
InChI=1S/C8H12O/c1-8-4-6(8)2-3-7(9)5-8/h6H,2-5H2,1H3
InChIKey
UAUPTAVQQXHYHZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.88
H-bond acceptors
1
Molar refractivity
35.07
TPSA
17.07

LogP / Solubility

WLOGP
1.77
MLOGP
1.54
XLogP3
1.3
Consensus LogP
1.54
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.93
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)
-2.22

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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