3-amino-1-(propan-2-yl)urea

• ChemBase ID: 265327
• Molecular Formular: C4H11N3O
• Molecular Mass: 117.14964
• Monoisotopic Mass: 117.09021199
• SMILES: C(=O)(NC(C)C)NN
• Canonical SMILES: NNC(=O)NC(C)C
• InChI: InChI=1S/C4H11N3O/c1-3(2)6-4(8)7-5/h3H,5H2,1-2H3,(H2,6,7,8)
• InChIKey: LFKPBYQABCKLDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(propan-2-yl)urea
• IUPAC Traditional name: 3-amino-1-isopropylurea
• Synonyms: 3-amino-1-(propan-2-yl)urea

Database IDs

• MDL Number: MFCD11212731
• PubChem SID: 164321237
• PubChem CID: 13157241

CALCULATED PROPERTIES

• Acid pKa: 13.191402
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.66489416
• LogD (pH = 7.4): -0.66327196
• Log P: -0.6632505
• Molar Refractivity: 31.6908 cm^3
• Polarizability: 11.9025 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): -1.286

Product Information

• Purity: 95%