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CAS 5331-08-8 2-(HYDROXYMETHYL)CYCLOHEXANONE molecular structure lightbox
CAS RN: 5331-08-8

2-(HYDROXYMETHYL)CYCLOHEXANONE

  • Product code: SSC-160573
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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 5331-08-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

5331-08-8 / 2-(hydroxymethyl)cyclohexan-1-one

Standard CAS: 5331-08-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5331-08-8
Multi CAS
No
Molecular Formula
C7H12O2
Molecular Weight
128.170000
Exact Mass
128.083730
InChI
InChI=1S/C7H12O2/c8-5-6-3-1-2-4-7(6)9/h6,8H,1-5H2
InChIKey
SIGZQOSGZJNAKB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
34.05
TPSA
37.3

LogP / Solubility

WLOGP
0.74
MLOGP
0.64
XLogP3
0.8
Consensus LogP
0.73
Log S (ESOL)
-1.03
Class (ESOL)
Soluble
Log S (Ali)
-1.14
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.23
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)
-2.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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