(2-methylpropyl)urea

• ChemBase ID: 107097
• Molecular Formular: C5H12N2O
• Molecular Mass: 116.16158
• Monoisotopic Mass: 116.09496301
• SMILES: CC(C)CNC(=O)N
• Canonical SMILES: CC(CNC(=O)N)C
• InChI: InChI=1S/C5H12N2O/c1-4(2)3-7-5(6)8/h4H,3H2,1-2H3,(H3,6,7,8)
• InChIKey: MQBITTBZTXUIPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylpropyl)urea
• IUPAC Traditional name: 2-methylpropylurea
• Synonyms: N-ISOBUTYLUREA; (2-methylpropyl)urea; N-(2-Methylpropyl)urea; N-Isobutylurea; NSC 27457; Isobutyl Urea

Database IDs

• CAS Number: 592-17-6
• MDL Number: MFCD00038141
• PubChem SID: 162093682
• PubChem CID: 79051

CALCULATED PROPERTIES

• Acid pKa: 15.906411
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.10414533
• LogD (pH = 7.4): 0.10414538
• Log P: 0.10414538
• Molar Refractivity: 31.7835 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

• Solubility: DMF; DMSO; Ethanol; Hot Water; Methanol
• Apperance: White Crystals
• Melting Point: 133-135°C; 135 - 137°C
• Hydrophobicity(logP): 0.153

Product Information

• Purity: 95%