cyclopropylurea

• ChemBase ID: 78923
• Molecular Formular: C4H8N2O
• Molecular Mass: 100.11912
• Monoisotopic Mass: 100.06366289
• SMILES: N(C1CC1)C(=O)N
• Canonical SMILES: NC(=O)NC1CC1
• InChI: InChI=1S/C4H8N2O/c5-4(7)6-3-1-2-3/h3H,1-2H2,(H3,5,6,7)
• InChIKey: CLMGCKCDSPUQEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopropylurea
• IUPAC Traditional name: cyclopropylurea
• Synonyms: N-Cyclopropylurea

Database IDs

• CAS Number: 19757-64-3
• MDL Number: MFCD01569844
• PubChem SID: 162043686
• PubChem CID: 272626

CALCULATED PROPERTIES

• Acid pKa: 15.37738
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.67459327
• LogD (pH = 7.4): -0.67459327
• Log P: -0.67459327
• Molar Refractivity: 25.2505 cm^3
• Polarizability: 9.758851 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): -0.95

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%