2-(4-amino-1,2,5-oxadiazol-3-yl)acetic acid

• ChemBase ID: 14052
• Molecular Formular: C4H5N3O3
• Molecular Mass: 143.1008
• Monoisotopic Mass: 143.03309104
• SMILES: c1(c(non1)N)CC(=O)O
• Canonical SMILES: Nc1nonc1CC(=O)O
• InChI: InChI=1S/C4H5N3O3/c5-4-2(1-3(8)9)6-10-7-4/h1H2,(H2,5,7)(H,8,9)
• InChIKey: KUURKRCUNDGXDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-1,2,5-oxadiazol-3-yl)acetic acid
• IUPAC Traditional name: (4-amino-1,2,5-oxadiazol-3-yl)acetic acid
• Synonyms: 3-Amino-4-(carboxymethyl)furazane

Database IDs

• MDL Number: MFCD00604388
• PubChem SID: 160977359
• PubChem CID: 1886568

CALCULATED PROPERTIES

• Acid pKa: 3.2562287
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.873101
• LogD (pH = 7.4): -4.0837913
• Log P: -0.64877874
• Molar Refractivity: 32.3781 cm^3
• Polarizability: 11.095613 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false