[(5-methyl-1,2-oxazol-3-yl)carbamoyl]formic acid

• ChemBase ID: 37701
• Molecular Formular: C6H6N2O4
• Molecular Mass: 170.12284
• Monoisotopic Mass: 170.03275668
• SMILES: c1(noc(c1)C)NC(=O)C(=O)O
• Canonical SMILES: Cc1cc(no1)NC(=O)C(=O)O
• InChI: InChI=1S/C6H6N2O4/c1-3-2-4(8-12-3)7-5(9)6(10)11/h2H,1H3,(H,10,11)(H,7,8,9)
• InChIKey: YQLZGIZUEZWTTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-methyl-1,2-oxazol-3-yl)carbamoyl]formic acid
• IUPAC Traditional name: [(5-methyl-1,2-oxazol-3-yl)carbamoyl]formic acid
• Synonyms: [(5-Methylisoxazol-3-yl)amino](oxo)acetic acid; [(5-methyl-3-isoxazolyl)amino](oxo)acetic acid

Database IDs

• CAS Number: 91933-54-9
• MDL Number: MFCD09971243
• PubChem SID: 161001008
• PubChem CID: 13545131

CALCULATED PROPERTIES

• Acid pKa: 1.5985894
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0502336
• LogD (pH = 7.4): -3.1981328
• Log P: 0.3291146
• Molar Refractivity: 39.6211 cm^3
• Polarizability: 13.770174 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.892

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%