methyl 5-(hydroxymethyl)-1,2-oxazole-3-carboxylate

• ChemBase ID: 238439
• Molecular Formular: C6H7NO4
• Molecular Mass: 157.12408
• Monoisotopic Mass: 157.03750771
• SMILES: c1(noc(c1)CO)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(on1)CO
• InChI: InChI=1S/C6H7NO4/c1-10-6(9)5-2-4(3-8)11-7-5/h2,8H,3H2,1H3
• InChIKey: XUDZZTFUHHYXSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14706527
• PubChem SID: 164294349
• PubChem CID: 10034860

CALCULATED PROPERTIES

• Acid pKa: 13.190457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.32023016
• LogD (pH = 7.4): -0.32023084
• Log P: -0.32023013
• Molar Refractivity: 35.8467 cm^3
• Polarizability: 13.4056015 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.666

Product Information

• Purity: 95%