2-(2H-1,2,3,4-tetrazol-2-yl)acetic acid

• ChemBase ID: 306988
• Molecular Formular: C3H4N4O2
• Molecular Mass: 128.08946
• Monoisotopic Mass: 128.03342539
• SMILES: n1(nncn1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nncn1
• InChI: InChI=1S/C3H4N4O2/c8-3(9)1-7-5-2-4-6-7/h2H,1H2,(H,8,9)
• InChIKey: ZYHXBGMQUWRUBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3,4-tetrazol-2-yl)acetic acid
• IUPAC Traditional name: 1,2,3,4-tetrazol-2-ylacetic acid
• Synonyms: 2H-tetrazol-2-ylacetic acid

Database IDs

• CAS Number: 21743-64-6
• MDL Number: MFCD00461719

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4136288
• LogD (pH = 7.4): -4.168332
• Log P: -0.6656523
• Molar Refractivity: 39.3097 cm^3
• Polarizability: 9.875029 Å^3
• Polar Surface Area: 80.9 Å^2