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

• ChemBase ID: 293248
• Molecular Formular: C10H21ClN2O2
• Molecular Mass: 236.73894
• Monoisotopic Mass: 236.1291556
• SMILES: O=C(OC(C)(C)C)NC1CNCCC1.Cl
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCCNC1.Cl
• InChI: InChI=1S/C10H20N2O2.ClH/c1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;/h8,11H,4-7H2,1-3H3,(H,12,13);1H
• InChIKey: FQJZJMFUNRMGTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(piperidin-3-yl)carbamate hydrochloride
• IUPAC Traditional name: tert-butyl N-(piperidin-3-yl)carbamate hydrochloride
• Synonyms: tert-Butyl piperidin-3-ylcarbamate hydrochloride

Database IDs

• CAS Number: 1159823-00-3
• MDL Number: MFCD06796185
• PubChem SID: 180678779
• PubChem CID: 44891089

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

Product Information

• Purity: 95+%; 98%