5-(hydroxymethyl)-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 284911
• Molecular Formular: C5H5NO4
• Molecular Mass: 143.0975
• Monoisotopic Mass: 143.02185765
• SMILES: c1(noc(c1)CO)C(=O)O
• Canonical SMILES: OCc1onc(c1)C(=O)O
• InChI: InChI=1S/C5H5NO4/c7-2-3-1-4(5(8)9)6-10-3/h1,7H,2H2,(H,8,9)
• InChIKey: MZEMFJMDJPVEDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-(hydroxymethyl)-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-(hydroxymethyl)-1,2-oxazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD08234958
• PubChem SID: 180670442
• PubChem CID: 8027249

CALCULATED PROPERTIES

• Acid pKa: 3.9038093
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0681481
• LogD (pH = 7.4): -3.677744
• Log P: -0.4661242
• Molar Refractivity: 31.0776 cm^3
• Polarizability: 11.389279 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): -0.691

Product Information

• Purity: 95%