tert-butyl N-(piperidin-2-ylmethyl)carbamate

• ChemBase ID: 89019
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: N1CCCCC1CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CCCCN1
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-8-9-6-4-5-7-12-9/h9,12H,4-8H2,1-3H3,(H,13,14)
• InChIKey: DIRUVVRMWMDZAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(piperidin-2-ylmethyl)carbamate; tert-butyl N-[(piperidin-2-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-(piperidin-2-ylmethyl)carbamate
• Synonyms: tert-Butyl (piperidin-2-ylmethyl)carbamate; 2-{[(tert-Butoxycarbonyl)amino]methyl}piperidine; 2-(Aminomethyl)piperidine, 2-BOC protected; tert-butyl N-(piperidin-2-ylmethyl)carbamate; 2-Boc-Aminomethylpiperidine; 2-(BOC-AMINOMETHYL)-PIPERIDINE; 2,2,2-Trifluoro-1-(piperidin-1-yl)ethanone; tert-Butyl 2-piperidinylmethylcarbamate; 2-(Boc-aminomethyl)piperidine; 2-(叔丁氧羰基氨基甲基)-哌啶; 2-(Boc-氨基甲基)哌啶

Database IDs

• CAS Number: 141774-61-0
• MDL Number: MFCD02181068
• PubChem SID: 24885770; 162075905
• PubChem CID: 2756031

CALCULATED PROPERTIES

• Acid pKa: 15.338546
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7749143
• LogD (pH = 7.4): -0.7649682
• Log P: 1.4123683
• Molar Refractivity: 59.3284 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C; 93-97 °C
• Hydrophobicity(logP): 2.129

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C11H22N2O2

DETAILS

Sigma Aldrich - 683515

Packaging
1 g in glass bottle