CAS RN: 216502-94-2
1-BENZYLOXYCARBONYLPIPERIDINE-3-CARBONYL CHLORIDE
- Product code: SSC-103721
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 | Shenzhen | Inquiry |
216502-94-2 / benzyl 3-carbonochloridoylpiperidine-1-carboxylate
Basic Information
CAS
216502-94-2
Multi CAS
No
Molecular Formula
C14H16ClNO3
Molecular Weight
281.730000
Exact Mass
281.081871
SMILES
C1CC(CN(C1)C(=O)OCC2=CC=CC=C2)C(=O)Cl
InChI
InChI=1S/C14H16ClNO3/c15-13(17)12-7-4-8-16(9-12)14(18)19-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2
InChIKey
WVIBCUKTQAQPKH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
71.78
TPSA
46.61
LogP / Solubility
WLOGP
2.8
MLOGP
2.47
XLogP3
2.6
Consensus LogP
2.62
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
Class (SILICOS-IT)
Slightly 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)
-2.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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- Purity/Analytical method: >99.0%
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