1-amino-3-propylurea

• ChemBase ID: 264640
• Molecular Formular: C4H11N3O
• Molecular Mass: 117.14964
• Monoisotopic Mass: 117.09021199
• SMILES: C(=O)(NN)NCCC
• Canonical SMILES: CCCNC(=O)NN
• InChI: InChI=1S/C4H11N3O/c1-2-3-6-4(8)7-5/h2-3,5H2,1H3,(H2,6,7,8)
• InChIKey: JVQWYTBVNPMEAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11212727
• PubChem SID: 164320550
• PubChem CID: 12676227

CALCULATED PROPERTIES

• Acid pKa: 13.198993
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.558949
• LogD (pH = 7.4): -0.55732465
• Log P: -0.55730313
• Molar Refractivity: 31.796 cm^3
• Polarizability: 11.9025 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): -1.066

Product Information

• Purity: 95%