CAS RN: 472963-09-0
Cyclohexanecarboxylic acid, 3-hydroxy-, 1-methylethyl ester, (1S,3R)-
- Product code: SSC-154192
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
472963-09-0 / propan-2-yl 3-hydroxycyclohexane-1-carboxylate
Basic Information
CAS
472963-09-0
Multi CAS
Yes
Molecular Formula
C10H18O3
Molecular Weight
186.250000
Exact Mass
186.125594
InChI
InChI=1S/C10H18O3/c1-7(2)13-10(12)8-4-3-5-9(11)6-8/h7-9,11H,3-6H2,1-2H3
InChIKey
DBBXNLQKVHOCBM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.19
TPSA
46.53
LogP / Solubility
WLOGP
1.49
MLOGP
1.31
XLogP3
1.5
Consensus LogP
1.43
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
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)
-2.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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