3-amino-1-cyclopropylurea

• ChemBase ID: 264200
• Molecular Formular: C4H9N3O
• Molecular Mass: 115.13376
• Monoisotopic Mass: 115.07456192
• SMILES: C(=O)(NC1CC1)NN
• Canonical SMILES: NNC(=O)NC1CC1
• InChI: InChI=1S/C4H9N3O/c5-7-4(8)6-3-1-2-3/h3H,1-2,5H2,(H2,6,7,8)
• InChIKey: IIMMKVNMNLSGOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-cyclopropylurea
• IUPAC Traditional name: 3-amino-1-cyclopropylurea
• Synonyms: 3-amino-1-cyclopropylurea

Database IDs

• MDL Number: MFCD11212734
• PubChem SID: 164320110
• PubChem CID: 21720509

CALCULATED PROPERTIES

• Acid pKa: 12.873744
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.9727125
• LogD (pH = 7.4): -0.9710912
• Log P: -0.971069
• Molar Refractivity: 29.7346 cm^3
• Polarizability: 11.19365 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): -1.54

Product Information

• Purity: 95%