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

• ChemBase ID: 284150
• Molecular Formular: C6H7NO4
• Molecular Mass: 157.12408
• Monoisotopic Mass: 157.03750771
• SMILES: c1(noc(c1)COC)C(=O)O
• Canonical SMILES: COCc1cc(no1)C(=O)O
• InChI: InChI=1S/C6H7NO4/c1-10-3-4-2-5(6(8)9)7-11-4/h2H,3H2,1H3,(H,8,9)
• InChIKey: ITLABBGKNGIQTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14658810
• PubChem SID: 180669681
• PubChem CID: 19374997

CALCULATED PROPERTIES

• Acid pKa: 3.903781
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.425049
• LogD (pH = 7.4): -3.0346315
• Log P: 0.17700231
• Molar Refractivity: 35.8288 cm^3
• Polarizability: 13.244377 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 0.145

Product Information

• Purity: 95%