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CAS 29648-66-6 4-Methylenecyclohexanone molecular structure lightbox
CAS RN: 29648-66-6

4-Methylenecyclohexanone

  • Product code: SSC-132685
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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 29648-66-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

29648-66-6 / 4-methylidenecyclohexan-1-one

Standard CAS: 29648-66-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
29648-66-6
Multi CAS
No
Molecular Formula
C7H10O
Molecular Weight
110.150000
Exact Mass
110.073165
InChI
InChI=1S/C7H10O/c1-6-2-4-7(8)5-3-6/h1-5H2
InChIKey
SDJWUMGNEHCWOH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.57
H-bond acceptors
1
Molar refractivity
32.61
TPSA
17.07

LogP / Solubility

WLOGP
1.69
MLOGP
1.47
XLogP3
0.7
Consensus LogP
1.29
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-1.68
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
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)
-2.2

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
1.5

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