tert-butyl N-[(piperidin-4-yl)methyl]carbamate hydrochloride

• ChemBase ID: 812760
• Molecular Formular: C11H23ClN2O2
• Molecular Mass: 250.76552
• Monoisotopic Mass: 250.14480567
• SMILES: Cl.C1(CCNCC1)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CCNCC1.Cl
• InChI: InChI=1S/C11H22N2O2.ClH/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);1H
• InChIKey: YAFYUSHKQUUFGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(piperidin-4-yl)methyl]carbamate hydrochloride
• IUPAC Traditional name: tert-butyl N-(piperidin-4-ylmethyl)carbamate hydrochloride
• Synonyms: 4-BOC-AMINOMETHYL PIPERIDINE-HCL

Database IDs

• CAS Number: 1049727-98-1

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

Product Information

• Purity: 98%