1-amino-3-butylurea

• ChemBase ID: 264253
• Molecular Formular: C5H13N3O
• Molecular Mass: 131.17622
• Monoisotopic Mass: 131.10586205
• SMILES: C(=O)(NN)NCCCC
• Canonical SMILES: CCCCNC(=O)NN
• InChI: InChI=1S/C5H13N3O/c1-2-3-4-7-5(9)8-6/h2-4,6H2,1H3,(H2,7,8,9)
• InChIKey: OQGXXDLQVFZTAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00047818
• PubChem SID: 164320163
• PubChem CID: 12676228

CALCULATED PROPERTIES

• Acid pKa: 13.269935
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.1143803
• LogD (pH = 7.4): -0.112755835
• Log P: -0.112734474
• Molar Refractivity: 36.397 cm^3
• Polarizability: 13.732293 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.537

Product Information

• Purity: 95%