4-methyl-1,2,5-oxadiazole-3-carboxylic acid

• ChemBase ID: 14006
• Molecular Formular: C4H4N2O3
• Molecular Mass: 128.08616
• Monoisotopic Mass: 128.022192
• SMILES: c1(c(non1)C)C(=O)O
• Canonical SMILES: Cc1nonc1C(=O)O
• InChI: InChI=1S/C4H4N2O3/c1-2-3(4(7)8)6-9-5-2/h1H3,(H,7,8)
• InChIKey: GAIAHHRZVGJYQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,2,5-oxadiazole-3-carboxylic acid
• IUPAC Traditional name: 4-methyl-1,2,5-oxadiazole-3-carboxylic acid
• Synonyms: 4-Methylfurazan-3-carboxylic acid; 4-methyl-1,2,5-oxadiazole-3-carboxylic acid

Database IDs

• CAS Number: 58677-34-2
• MDL Number: MFCD00461519
• PubChem SID: 160977313
• PubChem CID: 314768

CALCULATED PROPERTIES

• Acid pKa: 3.5316384
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2243438
• LogD (pH = 7.4): -3.628799
• Log P: -0.2631055
• Molar Refractivity: 27.9043 cm^3
• Polarizability: 9.848818 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 0.843

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%