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

• ChemBase ID: 10888
• Molecular Formular: C3H3N3O3
• Molecular Mass: 129.07422
• Monoisotopic Mass: 129.01744097
• SMILES: c1(c(non1)N)C(=O)O
• Canonical SMILES: Nc1nonc1C(=O)O
• InChI: InChI=1S/C3H3N3O3/c4-2-1(3(7)8)5-9-6-2/h(H2,4,6)(H,7,8)
• InChIKey: YOXIXLVJYMCCIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 78350-50-2
• MDL Number: MFCD00235172
• PubChem SID: 160974195
• PubChem CID: 547454

CALCULATED PROPERTIES

• Acid pKa: 4.0770607
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4145966
• LogD (pH = 7.4): -3.0921614
• Log P: 0.021055905
• Molar Refractivity: 28.3267 cm^3
• Polarizability: 9.319437 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C; 220 - 222 °C
• Hydrophobicity(logP): 0.758

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%