2-[(5-methyl-1,2-oxazol-4-yl)formamido]acetic acid

• ChemBase ID: 255679
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: c1(C(=O)NCC(=O)O)c(onc1)C
• Canonical SMILES: Cc1oncc1C(=O)NCC(=O)O
• InChI: InChI=1S/C7H8N2O4/c1-4-5(2-9-13-4)7(12)8-3-6(10)11/h2H,3H2,1H3,(H,8,12)(H,10,11)
• InChIKey: WTYRDMBLJXBKGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methyl-1,2-oxazol-4-yl)formamido]acetic acid
• IUPAC Traditional name: [(5-methyl-1,2-oxazol-4-yl)formamido]acetic acid
• Synonyms: {[(5-methylisoxazol-4-yl)carbonyl]amino}acetic acid

Database IDs

• MDL Number: MFCD09047765
• PubChem SID: 164311589
• PubChem CID: 15007133

CALCULATED PROPERTIES

• Acid pKa: 3.2499142
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.140827
• LogD (pH = 7.4): -4.3466268
• Log P: -0.9103478
• Molar Refractivity: 42.7094 cm^3
• Polarizability: 15.386394 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): -0.741

Product Information

• Purity: 95%