3-amino-1-(2-methylpropyl)urea

• ChemBase ID: 264370
• Molecular Formular: C5H13N3O
• Molecular Mass: 131.17622
• Monoisotopic Mass: 131.10586205
• SMILES: C(=O)(NCC(C)C)NN
• Canonical SMILES: NNC(=O)NCC(C)C
• InChI: InChI=1S/C5H13N3O/c1-4(2)3-7-5(9)8-6/h4H,3,6H2,1-2H3,(H2,7,8,9)
• InChIKey: WJBSWVUVFXMIBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2-methylpropyl)urea
• IUPAC Traditional name: 4-isobutylsemicarbazide
• Synonyms: 3-amino-1-(2-methylpropyl)urea

Database IDs

• MDL Number: MFCD11212735
• PubChem SID: 164320280
• PubChem CID: 23273394

CALCULATED PROPERTIES

• Acid pKa: 13.269351
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.19397601
• LogD (pH = 7.4): -0.19235167
• Log P: -0.19233032
• Molar Refractivity: 36.2676 cm^3
• Polarizability: 13.732293 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): -0.667

Product Information

• Purity: 95%