3-amino-1-(2-aminoethyl)urea dihydrochloride

• ChemBase ID: 275234
• Molecular Formular: C3H12Cl2N4O
• Molecular Mass: 191.05958
• Monoisotopic Mass: 190.03881638
• SMILES: C(=O)(NN)NCCN.Cl.Cl
• Canonical SMILES: NCCNC(=O)NN.Cl.Cl
• InChI: InChI=1S/C3H10N4O.2ClH/c4-1-2-6-3(8)7-5;;/h1-2,4-5H2,(H2,6,7,8);2*1H
• InChIKey: GYPFSIGQEDRREW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2-aminoethyl)urea dihydrochloride
• IUPAC Traditional name: 3-amino-1-(2-aminoethyl)urea dihydrochloride
• Synonyms: 3-amino-1-(2-aminoethyl)urea dihydrochloride

Database IDs

• MDL Number: MFCD18917298
• PubChem SID: 164331144
• PubChem CID: 54593591

CALCULATED PROPERTIES

• Acid pKa: 13.060956
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -5.176777
• LogD (pH = 7.4): -3.980325
• Log P: -2.2336173
• Molar Refractivity: 30.4732 cm^3
• Polarizability: 11.605946 Å^3
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): -2.302

Product Information

• Purity: 95%