(piperidin-3-yl)urea hydrochloride

• ChemBase ID: 262997
• Molecular Formular: C6H14ClN3O
• Molecular Mass: 179.64786
• Monoisotopic Mass: 179.08253976
• SMILES: C(=O)(NC1CNCCC1)N.Cl
• Canonical SMILES: NC(=O)NC1CCCNC1.Cl
• InChI: InChI=1S/C6H13N3O.ClH/c7-6(10)9-5-2-1-3-8-4-5;/h5,8H,1-4H2,(H3,7,9,10);1H
• InChIKey: QOXLGZANFBZVIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (piperidin-3-yl)urea hydrochloride
• IUPAC Traditional name: piperidin-3-ylurea hydrochloride
• Synonyms: piperidin-3-ylurea hydrochloride

Database IDs

• MDL Number: MFCD13195936
• PubChem SID: 164318907
• PubChem CID: 22357509

CALCULATED PROPERTIES

• Acid pKa: 15.521472
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -4.2144613
• LogD (pH = 7.4): -3.1330812
• Log P: -1.0389967
• Molar Refractivity: 37.9749 cm^3
• Polarizability: 14.944566 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): -0.784

Product Information

• Purity: 95%