tert-butyl N-(piperidin-3-yl)carbamate

• ChemBase ID: 34019
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: C(=O)(NC1CNCCC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCCNC1
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-8-5-4-6-11-7-8/h8,11H,4-7H2,1-3H3,(H,12,13)
• InChIKey: WUOQXNWMYLFAHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(piperidin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(piperidin-3-yl)carbamate
• Synonyms: tert-Butyl N-(3-piperidinyl)carbamate; tert-Butyl piperidin-3-ylcarbamate; 3-Aminopiperidine, 3-BOC protected 97%; 3-(Boc-amino)piperidine; tert-Butyl piperidin-3-ylcarbamate; tert-butyl N-(piperidin-3-yl)carbamate; Piperidin-3-yl-carbamic acid tert-butyl ester; 3-(tert-Butoxycarbonylamino)piperidine; 3-(Boc-氨基)哌啶

Database IDs

• CAS Number: 172603-05-3
• MDL Number: MFCD03839941
• PubChem SID: 160997326
• PubChem CID: 4233041

CALCULATED PROPERTIES

• Acid pKa: 14.962428
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.207441
• LogD (pH = 7.4): -1.1248345
• Log P: 0.96779966
• Molar Refractivity: 54.7274 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: 102-108 °C; 102-108°C; 97 - 99°C
• Hydrophobicity(logP): 1.51

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/37/38-50/53
• Safety Statements: 26-37; 26-60-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 735841

Packaging
1 g in glass bottle