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CAS 1946-00-5 1-methyl-4-(1-methylvinyl)cyclohexane-1,2-diol molecular structure lightbox
CAS RN: 1946-00-5

1-methyl-4-(1-methylvinyl)cyclohexane-1,2-diol

  • Product code: SSC-091791
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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 1946-00-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1946-00-5 / 1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol

Standard CAS: 1946-00-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1946-00-5
Multi CAS
No
Molecular Formula
C10H18O2
Molecular Weight
170.250000
Exact Mass
170.130680
SMILES
CC(=C)C1CCC(C(C1)O)(C)O
InChI
InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3
InChIKey
WKZWTZTZWGWEGE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.79
TPSA
40.46

LogP / Solubility

WLOGP
1.47
MLOGP
1.29
XLogP3
1.5
Consensus LogP
1.42
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.11
Class (SILICOS-IT)
Moderately 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)
-2.71

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
3

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