dimethyl-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 36195
• Molecular Formular: C6H7NO3
• Molecular Mass: 141.12468
• Monoisotopic Mass: 141.04259309
• SMILES: c1(nc(oc1C)C)C(=O)O
• Canonical SMILES: Cc1oc(c(n1)C(=O)O)C
• InChI: InChI=1S/C6H7NO3/c1-3-5(6(8)9)7-4(2)10-3/h1-2H3,(H,8,9)
• InChIKey: LHGRUGVXZLHYKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: dimethyl-1,3-oxazole-4-carboxylic acid
• Synonyms: 4-Carboxy-2,5-dimethyl-1,3-oxazole; 2,5-Dimethyl-1,3-oxazole-4-carboxylic acid 97%; 2,5-Dimethyl-1,3-oxazole-4-carboxylic acid

Database IDs

• CAS Number: 23000-14-8
• MDL Number: MFCD03011595
• PubChem SID: 160999502
• PubChem CID: 2795465

CALCULATED PROPERTIES

• Acid pKa: 3.7649078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4549756
• LogD (pH = 7.4): -2.9969852
• Log P: 0.28119648
• Molar Refractivity: 33.242 cm^3
• Polarizability: 12.329279 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232-233°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%