4-(4-carboxy-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazole-3-carboxylic acid hydrate

• ChemBase ID: 73968
• Molecular Formular: C6H4N4O7
• Molecular Mass: 244.11856
• Monoisotopic Mass: 244.00799849
• SMILES: n1c(c2nonc2C(=O)O)c(no1)C(=O)O.O
• Canonical SMILES: OC(=O)c1nonc1c1nonc1C(=O)O.O
• InChI: InChI=1S/C6H2N4O6.H2O/c11-5(12)3-1(7-15-9-3)2-4(6(13)14)10-16-8-2;/h(H,11,12)(H,13,14);1H2
• InChIKey: OMFMIYNFQKXRRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-carboxy-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazole-3-carboxylic acid hydrate
• IUPAC Traditional name: 4-(4-carboxy-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazole-3-carboxylic acid hydrate
• Synonyms: 3,3'-Bi-1,2,5-oxadiazole-4,4'-dicarboxylic acid hydrate

Database IDs

• MDL Number: MFCD00770580
• PubChem SID: 162038887
• PubChem CID: 2729281

CALCULATED PROPERTIES

• Acid pKa: 3.3642826
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -4.007025
• LogD (pH = 7.4): -6.980947
• Log P: -0.34327114
• Molar Refractivity: 44.9598 cm^3
• Polarizability: 16.801977 Å^3
• Polar Surface Area: 152.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-184°C

Safety Information

• Storage Warning: Irritant