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CAS 1127-01-1 ETHYL 1-HYDROXYCYCLOHEXANE-CARBOXYLATE molecular structure lightbox
CAS RN: 1127-01-1

ETHYL 1-HYDROXYCYCLOHEXANE-CARBOXYLATE

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251201 250mg / 1g / 5g / 25g / 100g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS1127-01-1
  • Purity/Analytical Methods: >99.0%
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1127-01-1 / ethyl 1-hydroxycyclohexane-1-carboxylate

ethyl 1-hydroxycyclohexanecarboxylate | Cyclohexanecarboxylic acid, 1-hydroxy-, ethyl ester | NSC-7384

Standard CAS: 1127-01-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1127-01-1
Multi CAS
Yes
Molecular Formula
C9H16O3
Molecular Weight
172.220000
Exact Mass
172.109944
SMILES
CCOC(=O)C1(CCCCC1)O
InChI
InChI=1S/C9H16O3/c1-2-12-8(10)9(11)6-4-3-5-7-9/h11H,2-7H2,1H3
InChIKey
LVGBBZRMRVLEFH-UHFFFAOYSA-N
Synonyms
ethyl 1-hydroxycyclohexanecarboxylate Cyclohexanecarboxylic acid, 1-hydroxy-, ethyl ester NSC-7384 1-Hydroxycyclohexanecarboxylic Acid Ethyl Ester 2PZL293290

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
44.67
TPSA
46.53

LogP / Solubility

WLOGP
1.24
MLOGP
1.09
XLogP3
1.4
Consensus LogP
1.24
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.05
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)
-2.89

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

GHS Hazard Statements
H412 (99.1%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501

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