CAS RN: 1228360-09-5
ethyl(1R,3S,4S)-3-fluoro-4-hydroxycyclohexane-1-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250823 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1228360-09-5
- Purity/Analytical Methods: >99.0%
1228360-09-5 / ethyl (1R,3S,4S)-3-fluoro-4-hydroxycyclohexane-1-carboxylate
Basic Information
CAS
1228360-09-5
Multi CAS
No
Molecular Formula
C9H15FO3
Molecular Weight
190.210000
Exact Mass
190.100523
SMILES
CCOC(=O)[C@@H]1CC[C@@H]([C@H](C1)F)O
InChI
InChI=1S/C9H15FO3/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h6-8,11H,2-5H2,1H3/t6-,7+,8+/m1/s1
InChIKey
ZPJBXIBMCBUPIT-CSMHCCOUSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.88
TPSA
46.53
LogP / Solubility
WLOGP
1.05
MLOGP
0.92
XLogP3
1.1
Consensus LogP
1.02
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
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)
-3.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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