2-(5-methyl-1,2-oxazol-3-yl)acetic acid

• ChemBase ID: 274826
• Molecular Formular: C6H7NO3
• Molecular Mass: 141.12468
• Monoisotopic Mass: 141.04259309
• SMILES: n1c(cc(o1)C)CC(=O)O
• Canonical SMILES: Cc1cc(no1)CC(=O)O
• InChI: InChI=1S/C6H7NO3/c1-4-2-5(7-10-4)3-6(8)9/h2H,3H2,1H3,(H,8,9)
• InChIKey: UNFVEYMEZRVVOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1,2-oxazol-3-yl)acetic acid
• IUPAC Traditional name: (5-methyl-1,2-oxazol-3-yl)acetic acid
• Synonyms: 2-(5-methyl-1,2-oxazol-3-yl)acetic acid

Database IDs

• MDL Number: MFCD10036163
• PubChem SID: 164330736
• PubChem CID: 12278254

CALCULATED PROPERTIES

• Acid pKa: 3.6415882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2946874
• LogD (pH = 7.4): -2.7672772
• Log P: 0.5609512
• Molar Refractivity: 33.5853 cm^3
• Polarizability: 12.411891 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.338

Product Information

• Purity: 95%