3-amino-1-(piperidin-4-yl)urea dihydrochloride

• ChemBase ID: 274533
• Molecular Formular: C6H16Cl2N4O
• Molecular Mass: 231.12344
• Monoisotopic Mass: 230.07011651
• SMILES: C(=O)(NC1CCNCC1)NN.Cl.Cl
• Canonical SMILES: NNC(=O)NC1CCNCC1.Cl.Cl
• InChI: InChI=1S/C6H14N4O.2ClH/c7-10-6(11)9-5-1-3-8-4-2-5;;/h5,8H,1-4,7H2,(H2,9,10,11);2*1H
• InChIKey: NMBVSBNPDCLYDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(piperidin-4-yl)urea dihydrochloride
• IUPAC Traditional name: 3-amino-1-(piperidin-4-yl)urea dihydrochloride
• Synonyms: 3-amino-1-(piperidin-4-yl)urea dihydrochloride

Database IDs

• MDL Number: MFCD18838864
• PubChem SID: 164330443
• PubChem CID: 54593225

CALCULATED PROPERTIES

• Acid pKa: 13.0433035
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -5.014713
• LogD (pH = 7.4): -4.328644
• Log P: -1.7928753
• Molar Refractivity: 42.6798 cm^3
• Polarizability: 16.377918 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): -2.512

Product Information

• Purity: 95%