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

• ChemBase ID: 11603
• Molecular Formular: C3H4N4O2
• Molecular Mass: 128.08946
• Monoisotopic Mass: 128.03342539
• SMILES: n1nn(cn1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cnnn1
• InChI: InChI=1S/C3H4N4O2/c8-3(9)1-7-2-4-5-6-7/h2H,1H2,(H,8,9)
• InChIKey: GRWAIJBHBCCLGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21732-17-2
• MDL Number: MFCD00038813
• PubChem SID: 160974910
• PubChem CID: 543207

CALCULATED PROPERTIES

• Acid pKa: 2.8912926
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.7299237
• LogD (pH = 7.4): -4.655472
• Log P: -1.169305
• Molar Refractivity: 39.6192 cm^3
• Polarizability: 9.883596 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%