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CAS 106412-35-5 benzyl 2-oxopiperidine-1-carboxylate molecular structure lightbox
CAS RN: 106412-35-5

benzyl 2-oxopiperidine-1-carboxylate

  • Product code: SSC-008082
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 106412-35-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

106412-35-5 / benzyl 2-oxopiperidine-1-carboxylate

Benzyl 2-oxopiperidine-1-carboxylate | DTXSID00455096 | RefChem:328440

Standard CAS: 106412-35-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
106412-35-5
Multi CAS
No
Molecular Formula
C13H15NO3
Molecular Weight
233.260000
Exact Mass
233.105193
SMILES
C1CCN(C(=O)C1)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C13H15NO3/c15-12-8-4-5-9-14(12)13(16)17-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2
InChIKey
LKGMGCSFOUSKCR-UHFFFAOYSA-N
Synonyms
Benzyl 2-oxopiperidine-1-carboxylate DTXSID00455096 RefChem:328440 DTXCID00405915 N-Cbz-2-piperidinone

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
62.19
TPSA
46.61

LogP / Solubility

WLOGP
2.34
MLOGP
2.06
XLogP3
1.8
Consensus LogP
2.07
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
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)
-2.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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