CAS RN: 1392878-99-7
ethyl (1R,3S,4S)-3-amino-4-hydroxycyclohexane-1-carboxylate hydrochloride
- Product code: SSC-049736
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 | Beijing | Inquiry |
1392878-99-7 / ethyl (1R,3S,4S)-3-amino-4-hydroxycyclohexane-1-carboxylate;hydrochloride
Basic Information
CAS
1392878-99-7
Multi CAS
No
Molecular Formula
C9H18ClNO3
Molecular Weight
223.700000
Exact Mass
223.097521
SMILES
CCOC(=O)[C@@H]1CC[C@@H]([C@H](C1)N)O.Cl
InChI
InChI=1S/C9H17NO3.ClH/c1-2-13-9(12)6-3-4-8(11)7(10)5-6;/h6-8,11H,2-5,10H2,1H3;1H/t6-,7+,8+;/m1./s1
InChIKey
ZEWLEQMKDHDCHV-MWDCIYOWSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
55.2
TPSA
72.55
LogP / Solubility
WLOGP
0.46
MLOGP
0.41
XLogP3
0.46
Consensus LogP
0.44
Log S (ESOL)
-1.38
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.74
Class (SILICOS-IT)
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)
-3.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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