3-carbamoyl-1,2-oxazole-5-carboxylic acid

• ChemBase ID: 247606
• Molecular Formular: C5H4N2O4
• Molecular Mass: 156.09626
• Monoisotopic Mass: 156.01710662
• SMILES: c1(cc(no1)C(=O)N)C(=O)O
• Canonical SMILES: NC(=O)c1noc(c1)C(=O)O
• InChI: InChI=1S/C5H4N2O4/c6-4(8)2-1-3(5(9)10)11-7-2/h1H,(H2,6,8)(H,9,10)
• InChIKey: NECCPWTUSABFRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamoyl-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-carbamoyl-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-carbamoyl-1,2-oxazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD18821846
• PubChem SID: 164303516
• PubChem CID: 45084440

CALCULATED PROPERTIES

• Acid pKa: 2.9083211
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3934915
• LogD (pH = 7.4): -4.332639
• Log P: -0.84813416
• Molar Refractivity: 33.3401 cm^3
• Polarizability: 11.87193 Å^3
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.584

Product Information

• Purity: 95%