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

• ChemBase ID: 276641
• Molecular Formular: C4H4N2O3
• Molecular Mass: 128.08616
• Monoisotopic Mass: 128.022192
• SMILES: c1(nc(on1)C)C(=O)O
• Canonical SMILES: Cc1onc(n1)C(=O)O
• InChI: InChI=1S/C4H4N2O3/c1-2-5-3(4(7)8)6-9-2/h1H3,(H,7,8)
• InChIKey: UGENJCBDFKUWDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 19703-92-5
• MDL Number: MFCD08236814
• PubChem SID: 164332551
• PubChem CID: 23448650

CALCULATED PROPERTIES

• Acid pKa: 3.5162718
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7054878
• LogD (pH = 7.4): -3.1400247
• Log P: 0.27212778
• Molar Refractivity: 28.0319 cm^3
• Polarizability: 9.847261 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.151

Product Information

• Purity: 95%; 98%