ethyl N-(piperidin-4-yl)carbamate hydrochloride

• ChemBase ID: 263724
• Molecular Formular: C8H17ClN2O2
• Molecular Mass: 208.68578
• Monoisotopic Mass: 208.09785547
• SMILES: C(=O)(NC1CCNCC1)OCC.Cl
• Canonical SMILES: CCOC(=O)NC1CCNCC1.Cl
• InChI: InChI=1S/C8H16N2O2.ClH/c1-2-12-8(11)10-7-3-5-9-6-4-7;/h7,9H,2-6H2,1H3,(H,10,11);1H
• InChIKey: IGQCSJIZVBFKJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(piperidin-4-yl)carbamate hydrochloride
• IUPAC Traditional name: ethyl N-(piperidin-4-yl)carbamate hydrochloride
• Synonyms: ethyl N-(piperidin-4-yl)carbamate hydrochloride

Database IDs

• MDL Number: MFCD13196158
• PubChem SID: 164319634
• PubChem CID: 19861299

CALCULATED PROPERTIES

• Acid pKa: 15.236864
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.4069524
• LogD (pH = 7.4): -2.7225566
• Log P: -0.18675499
• Molar Refractivity: 45.8912 cm^3
• Polarizability: 18.182564 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): -0.017

Product Information

• Purity: 95%