CAS RN: 825-04-7
Cyclohexanecarboxylic acid, 1-methyl-, methyl ester
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250929 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS825-04-7
- Purity/Analytical Methods: >99.0%
825-04-7 / methyl 1-methylcyclohexane-1-carboxylate
Basic Information
CAS
825-04-7
Multi CAS
No
Molecular Formula
C9H16O2
Molecular Weight
156.220000
Exact Mass
156.115030
InChI
InChI=1S/C9H16O2/c1-9(8(10)11-2)6-4-3-5-7-9/h3-7H2,1-2H3
InChIKey
NKZISBBWNQEPAH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.89
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
43.21
TPSA
26.3
LogP / Solubility
WLOGP
2.13
MLOGP
1.87
XLogP3
2.6
Consensus LogP
2.2
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
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)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
