(5-methyl-1,2-oxazol-3-yl)urea

• ChemBase ID: 254212
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: c1(noc(c1)C)NC(=O)N
• Canonical SMILES: Cc1cc(no1)NC(=O)N
• InChI: InChI=1S/C5H7N3O2/c1-3-2-4(8-10-3)7-5(6)9/h2H,1H3,(H3,6,7,8,9)
• InChIKey: FEYONUMNFRWCGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-1,2-oxazol-3-yl)urea
• IUPAC Traditional name: 5-methyl-1,2-oxazol-3-ylurea
• Synonyms: N-(5-methylisoxazol-3-yl)urea

Database IDs

• MDL Number: MFCD09731209
• PubChem SID: 164310122
• PubChem CID: 16784469

CALCULATED PROPERTIES

• Acid pKa: 11.12699
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.035973694
• LogD (pH = 7.4): 0.035897534
• Log P: 0.0359749
• Molar Refractivity: 36.5029 cm^3
• Polarizability: 12.398831 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 0.038

Product Information

• Purity: 95%