tert-butyl N-(piperidin-4-yl)carbamate hydrochloride

• ChemBase ID: 294560
• Molecular Formular: C10H21ClN2O2
• Molecular Mass: 236.73894
• Monoisotopic Mass: 236.1291556
• SMILES: O=C(OC(C)(C)C)NC1CCNCC1.Cl
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCNCC1.Cl
• InChI: InChI=1S/C10H20N2O2.ClH/c1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;/h8,11H,4-7H2,1-3H3,(H,12,13);1H
• InChIKey: VVLJVJSHANVSGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(piperidin-4-yl)carbamate hydrochloride
• IUPAC Traditional name: tert-butyl N-(piperidin-4-yl)carbamate hydrochloride
• Synonyms: tert-Butyl piperidin-4-ylcarbamate hydrochloride

Database IDs

• CAS Number: 179110-74-8
• MDL Number: MFCD03093509
• PubChem SID: 180680091
• PubChem CID: 2756028

CALCULATED PROPERTIES

• Acid pKa: 15.293134
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7098007
• LogD (pH = 7.4): -2.0254052
• Log P: 0.5103967
• Molar Refractivity: 54.9482 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+%