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

• ChemBase ID: 68410
• Molecular Formular: C3H2N2O3
• Molecular Mass: 114.05958
• Monoisotopic Mass: 114.00654193
• SMILES: o1nc(cn1)C(=O)O
• Canonical SMILES: OC(=O)c1cnon1
• InChI: InChI=1S/C3H2N2O3/c6-3(7)2-1-4-8-5-2/h1H,(H,6,7)
• InChIKey: JBLHCUQCDKBPGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,5-oxadiazole-3-carboxylic acid
• IUPAC Traditional name: 1,2,5-oxadiazole-3-carboxylic acid
• Synonyms: Furazan-3-carboxylic acid; 3-Carboxy-1,2,5-oxadiazole; 1,2,5-Oxadiazole-3-carboxylic acid 97%; 1,2,5-Oxadiazole-3-carboxylic acid

Database IDs

• CAS Number: 88598-08-7
• MDL Number: MFCD00604386
• PubChem SID: 162034141
• PubChem CID: 1415524

CALCULATED PROPERTIES

• Acid pKa: 3.748672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.146257
• LogD (pH = 7.4): -3.6796803
• Log P: -0.39447567
• Molar Refractivity: 23.3128 cm^3
• Polarizability: 8.148648 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-108°C; 99 - 101°C
• Hydrophobicity(logP): 0.874

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%