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CAS 201424-15-9 methyl 3-(hydroxymethyl)cyclohexane-1-carboxylate molecular structure lightbox
CAS RN: 201424-15-9

methyl 3-(hydroxymethyl)cyclohexane-1-carboxylate

  • Product code: SSC-095001
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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 201424-15-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

201424-15-9 / methyl 3-(hydroxymethyl)cyclohexane-1-carboxylate

Standard CAS: 201424-15-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
201424-15-9
Multi CAS
No
Molecular Formula
C9H16O3
Molecular Weight
172.220000
Exact Mass
172.109944
SMILES
COC(=O)C1CCCC(C1)CO
InChI
InChI=1S/C9H16O3/c1-12-9(11)8-4-2-3-7(5-8)6-10/h7-8,10H,2-6H2,1H3
InChIKey
JNCPTEDQFZOIHX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.55
TPSA
46.53

LogP / Solubility

WLOGP
0.96
MLOGP
0.84
XLogP3
1
Consensus LogP
0.93
Log S (ESOL)
-1.38
Class (ESOL)
Soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.81
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)
-3.09

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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