N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide

• ChemBase ID: 251552
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1(noc(c1)C)NC(=O)C=C
• Canonical SMILES: Cc1cc(no1)NC(=O)C=C
• InChI: InChI=1S/C7H8N2O2/c1-3-7(10)8-6-4-5(2)11-9-6/h3-4H,1H2,2H3,(H,8,9,10)
• InChIKey: WMKYFMQVPQEVFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
• IUPAC Traditional name: N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
• Synonyms: N-(5-methylisoxazol-3-yl)acrylamide

Database IDs

• MDL Number: MFCD11099378
• PubChem SID: 164307462
• PubChem CID: 39869323

CALCULATED PROPERTIES

• Acid pKa: 11.394122
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1258126
• LogD (pH = 7.4): 1.1257716
• Log P: 1.1258135
• Molar Refractivity: 42.4739 cm^3
• Polarizability: 14.612507 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.469

Product Information

• Purity: 95%