tert-butyl N-(piperidin-4-yl)carbamate

• ChemBase ID: 33075
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: C(=O)(NC1CCNCC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCNCC1
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-8-4-6-11-7-5-8/h8,11H,4-7H2,1-3H3,(H,12,13)
• InChIKey: CKXZPVPIDOJLLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(piperidin-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(piperidin-4-yl)carbamate
• Synonyms: tert-butyl N-(4-piperidinyl)carbamate; 4-(Boc-amino)-piperidine; tert-Butyl piperidin-4-ylcarbamate; tert-Butyl piperidin-4-ylcarbamate; 4-Aminopiperidine, 4-BOC protected; 4-(N-Boc-amino)piperidine; 4-(N-Boc-amino)piperidine; 4-(Boc-amino)piperidine; 4-(N-Boc-氨基)哌啶; 4-Boc-氨基哌啶

Database IDs

• CAS Number: 73874-95-0
• MDL Number: MFCD00798171
• PubChem SID: 160996382; 24878503
• PubChem CID: 723833

CALCULATED PROPERTIES

• Acid pKa: 15.293134
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7098007
• LogD (pH = 7.4): -2.0254052
• Log P: 0.5103967
• Molar Refractivity: 54.9482 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-160°C; 159 - 161°C; 162-166 °C(lit.); 162-166°C
• Hydrophobicity(logP): 0.691

Safety Information

• Storage Warning: Air Sensitive; Harmful/Keep Cold; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95%; 96%; 97%
• Empirical Formula (Hill Notation): C10H20N2O2

DETAILS

Sigma Aldrich - 540935

Application
Pharma building block.1
Used in a synthesis of a piperidine-4-carboxamide CCR5 antagonist with potent anti-HIV-1 activity.
Packaging
1, 5, 25 g in glass bottle