CAS RN: 2304583-98-8
benzyl 5-amino-2-methylpiperidine-1-carboxylate hydrochloride
- Product code: SSC-111889
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 |
2304583-98-8 / benzyl 5-amino-2-methylpiperidine-1-carboxylate;hydrochloride
Basic Information
CAS
2304583-98-8
Multi CAS
No
Molecular Formula
C14H21ClN2O2
Molecular Weight
284.780000
Exact Mass
284.129156
SMILES
CC1CCC(CN1C(=O)OCC2=CC=CC=C2)N.Cl
InChI
InChI=1S/C14H20N2O2.ClH/c1-11-7-8-13(15)9-16(11)14(17)18-10-12-5-3-2-4-6-12;/h2-6,11,13H,7-10,15H2,1H3;1H
InChIKey
QDXRLZBFPKVDHC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
77.25
TPSA
55.56
LogP / Solubility
WLOGP
2.56
MLOGP
2.26
XLogP3
2.56
Consensus LogP
2.46
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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