CAS RN: 1303968-15-1
1-Benzyl-4-methyl-piperidin-3-one hydrochloride
- Product code: SSC-037013
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: 25g
- Available purity: ≥98%
- 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 |
|---|---|---|---|---|
| 25g | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
1303968-15-1 / 1-benzyl-4-methylpiperidin-3-one;hydrochloride
Basic Information
CAS
1303968-15-1
Multi CAS
No
Molecular Formula
C13H18ClNO
Molecular Weight
239.740000
Exact Mass
239.107692
SMILES
CC1CCN(CC1=O)CC2=CC=CC=C2.Cl
InChI
InChI=1S/C13H17NO.ClH/c1-11-7-8-14(10-13(11)15)9-12-5-3-2-4-6-12;/h2-6,11H,7-10H2,1H3;1H
InChIKey
PZBKCGGUKLHTJJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
67.76
TPSA
20.31
LogP / Solubility
WLOGP
2.52
MLOGP
2.22
XLogP3
2.52
Consensus LogP
2.42
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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