CAS RN: 1638772-09-4
methyl cis-5-methylpiperidine-3-carboxylate hydrochloride
- Product code: SSC-071477
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1638772-09-4 / methyl (3R,5S)-5-methylpiperidine-3-carboxylate;hydrochloride
Basic Information
CAS
1638772-09-4
Multi CAS
No
Molecular Formula
C8H16ClNO2
Molecular Weight
193.670000
Exact Mass
193.086956
SMILES
C[C@H]1C[C@H](CNC1)C(=O)OC.Cl
InChI
InChI=1S/C8H15NO2.ClH/c1-6-3-7(5-9-4-6)8(10)11-2;/h6-7,9H,3-5H2,1-2H3;1H/t6-,7+;/m0./s1
InChIKey
JWBUUGGYBZEBNC-UOERWJHTSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.4
TPSA
38.33
LogP / Solubility
WLOGP
0.83
MLOGP
0.73
XLogP3
0.83
Consensus LogP
0.8
Log S (ESOL)
-1.5
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.73
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)
-3.31
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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