2-[5-(pyridin-2-yl)-2H-1,2,3,4-tetrazol-2-yl]acetic acid

• ChemBase ID: 30510
• Molecular Formular: C8H7N5O2
• Molecular Mass: 205.17348
• Monoisotopic Mass: 205.05997449
• SMILES: c1(nn(nn1)CC(=O)O)c1ncccc1
• Canonical SMILES: OC(=O)Cn1nnc(n1)c1ccccn1
• InChI: InChI=1S/C8H7N5O2/c14-7(15)5-13-11-8(10-12-13)6-3-1-2-4-9-6/h1-4H,5H2,(H,14,15)
• InChIKey: KHEAUDRGEIADAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(pyridin-2-yl)-2H-1,2,3,4-tetrazol-2-yl]acetic acid
• IUPAC Traditional name: [5-(pyridin-2-yl)-1,2,3,4-tetrazol-2-yl]acetic acid
• Synonyms: (5-Pyridin-2-yl-tetrazol-2-yl)-acetic acid

Database IDs

• MDL Number: MFCD00269442
• PubChem SID: 160993817
• PubChem CID: 25219479

CALCULATED PROPERTIES

• Acid pKa: 3.4028661
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2186375
• LogD (pH = 7.4): -2.5789652
• Log P: 0.86824596
• Molar Refractivity: 72.1919 cm^3
• Polarizability: 19.064884 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false