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CAS 2612-32-0 2-cyclohexylpropane-1,3-diol molecular structure lightbox
CAS RN: 2612-32-0

2-cyclohexylpropane-1,3-diol

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Batchno.20260604 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2612-32-0
  • Purity/Analytical Methods: >99.0%
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2612-32-0 / 2-cyclohexylpropane-1,3-diol

Standard CAS: 2612-32-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
2612-32-0
Multi CAS
No
Molecular Formula
C9H18O2
Molecular Weight
158.240000
Exact Mass
158.130680
SMILES
C1CCC(CC1)C(CO)CO
InChI
InChI=1S/C9H18O2/c10-6-9(7-11)8-4-2-1-3-5-8/h8-11H,1-7H2
InChIKey
CMNVSZHIHFLQFS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44.24
TPSA
40.46

LogP / Solubility

WLOGP
1.17
MLOGP
1.02
XLogP3
1.9
Consensus LogP
1.36
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
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)
-2.86

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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