(butan-2-yl)urea

• ChemBase ID: 234328
• Molecular Formular: C5H12N2O
• Molecular Mass: 116.16158
• Monoisotopic Mass: 116.09496301
• SMILES: C(=O)(NC(CC)C)N
• Canonical SMILES: CC(NC(=O)N)CC
• InChI: InChI=1S/C5H12N2O/c1-3-4(2)7-5(6)8/h4H,3H2,1-2H3,(H3,6,7,8)
• InChIKey: CBRSBDUOPJQVMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)urea
• IUPAC Traditional name: sec-butylurea
• Synonyms: N-(sec-butyl)urea

Database IDs

• CAS Number: 689-11-2
• MDL Number: MFCD00025453
• PubChem SID: 164290238
• PubChem CID: 12715

CALCULATED PROPERTIES

• Acid pKa: 15.828197
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.15574753
• LogD (pH = 7.4): 0.15574758
• Log P: 0.15574758
• Molar Refractivity: 31.7307 cm^3
• Polarizability: 12.299049 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.063

Product Information

• Purity: 95%