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CAS 1072-86-2 (1R,2R)-TRANS-1,2-CYCLOHEXANEDIOL molecular structure lightbox
CAS RN: 1072-86-2

(1R,2R)-TRANS-1,2-CYCLOHEXANEDIOL

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Batchno.20250107 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1072-86-2
  • Purity/Analytical Methods: >99.0%
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1072-86-2 / trans-(1R,2R)-cyclohexane-1,2-diol

1,2-CYCLOHEXANEDIOL | Cyclohexane-1,2-diol | 2-Hydroxycyclohexanol

Standard CAS: 1072-86-2 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1072-86-2
Multi CAS
Yes
Molecular Formula
C6H12O2
Molecular Weight
116.160000
Exact Mass
116.083730
SMILES
C1CC[C@H]([C@@H](C1)O)O
InChI
InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1
InChIKey
PFURGBBHAOXLIO-PHDIDXHHSA-N
Synonyms
1,2-CYCLOHEXANEDIOL Cyclohexane-1,2-diol 2-Hydroxycyclohexanol 1,2-Dihydroxycyclohexane CHEBI:24567

Physical Properties

Physical Description
White or cream crystalline powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
30.48
TPSA
40.46

LogP / Solubility

WLOGP
0.28
MLOGP
0.24
XLogP3
0.2
Consensus LogP
0.24
Log S (ESOL)
-0.74
Class (ESOL)
Very soluble
Log S (Ali)
-0.72
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.65
Class (SILICOS-IT)
Very 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)
-3.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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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