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CAS 89794-52-5 1-methylcyclohexane-1,4-diol molecular structure lightbox
CAS RN: 89794-52-5

1-methylcyclohexane-1,4-diol

  • Product code: SSC-201850
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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 89794-52-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

89794-52-5 / 1-methylcyclohexane-1,4-diol

Standard CAS: 89794-52-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
89794-52-5
Multi CAS
No
Molecular Formula
C7H14O2
Molecular Weight
130.180000
Exact Mass
130.099380
InChI
InChI=1S/C7H14O2/c1-7(9)4-2-6(8)3-5-7/h6,8-9H,2-5H2,1H3
InChIKey
YXZQSMBYXJWRSP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
35.1
TPSA
40.46

LogP / Solubility

WLOGP
0.67
MLOGP
0.58
XLogP3
0.4
Consensus LogP
0.55
Log S (ESOL)
-1.07
Class (ESOL)
Soluble
Log S (Ali)
-1.11
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.06
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)
-3.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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