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

• ChemBase ID: 262460
• Molecular Formular: C8H9N3O2
• Molecular Mass: 179.17596
• Monoisotopic Mass: 179.06947654
• SMILES: c1(noc(c1)C)NC(=O)NCC#C
• Canonical SMILES: Cc1cc(no1)NC(=O)NCC#C
• InChI: InChI=1S/C8H9N3O2/c1-3-4-9-8(12)10-7-5-6(2)13-11-7/h1,5H,4H2,2H3,(H2,9,10,11,12)
• InChIKey: SCGNVNOOYGDAKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913169
• PubChem SID: 164318370
• PubChem CID: 45792077

CALCULATED PROPERTIES

• Acid pKa: 11.041486
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.4877326
• LogD (pH = 7.4): 0.4876398
• Log P: 0.48773402
• Molar Refractivity: 48.9798 cm^3
• Polarizability: 16.77239 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 0.894

Product Information

• Purity: 95%