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

• ChemBase ID: 15768
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: C1C(CCNC1)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CCNCC1
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-8-9-4-6-12-7-5-9/h9,12H,4-8H2,1-3H3,(H,13,14)
• InChIKey: VHYXAWLOJGIJPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(piperidin-4-ylmethyl)carbamate; tert-butyl N-[(piperidin-4-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-(piperidin-4-ylmethyl)carbamate
• Synonyms: tert-Butyl (piperidin-4-ylmethyl)carbamate; tert-Butyl (piperidin-4-ylmethyl)carbamate; 4-(Aminomethyl)piperidine, 4-BOC protected 95%; tert-butyl N-(piperidin-4-ylmethyl)carbamate; tert-butyl N-(4-piperidinylmethyl)carbamate; 4-(tert-Butoxycarbonylaminomethyl)piperidine; 4-(Boc-aminomethyl)piperidine; 4-(BOC-AMINOMETHYL)PIPERIDINE; 4-(Boc-氨甲基)哌啶

Database IDs

• CAS Number: 135632-53-0
• MDL Number: MFCD01631214
• PubChem SID: 160979075
• PubChem CID: 723429

CALCULATED PROPERTIES

• Acid pKa: 15.900089
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2502685
• LogD (pH = 7.4): -1.5826173
• Log P: 0.97099745
• Molar Refractivity: 59.7662 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: 103 - 105°C; 106-108°C; 153°C
• Hydrophobicity(logP): 1.31

Safety Information

• Storage Warning: Corrosive; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3259
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%; 98%