CAS RN: 1091599-81-3
Cyclohexanecarboxylic acid, 4-(2-hydroxyethyl)-, ethyl ester
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1091599-81-3
- Purity/Analytical Methods: >99.0%
1091599-81-3 / ethyl 4-(2-hydroxyethyl)cyclohexane-1-carboxylate
ethyl 4-(2-hydroxyethyl)cyclohexane-1-carboxylate | ethyl 4-(2-hydroxyethyl)cyclohexanecarboxylate | MFCD31543992
Basic Information
CAS
1091599-81-3
Multi CAS
No
Molecular Formula
C11H20O3
Molecular Weight
200.270000
Exact Mass
200.141245
SMILES
CCOC(=O)C1CCC(CC1)CCO
InChI
InChI=1S/C11H20O3/c1-2-14-11(13)10-5-3-9(4-6-10)7-8-12/h9-10,12H,2-8H2,1H3
InChIKey
HKANDIBIEMAFCO-UHFFFAOYSA-N
Synonyms
ethyl 4-(2-hydroxyethyl)cyclohexane-1-carboxylate
ethyl 4-(2-hydroxyethyl)cyclohexanecarboxylate
MFCD31543992
ethyl4-(2-hydroxyethyl)cyclohexane-1-carboxylate
Ethyl 4-(2-hydroxyethyl)cyclohexane-1-carboxylate, cis/trans
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.91
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.78
TPSA
46.53
LogP / Solubility
WLOGP
1.74
MLOGP
1.53
XLogP3
2
Consensus LogP
1.76
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
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
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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