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

• ChemBase ID: 17598
• Molecular Formular: C8H7N5O2
• Molecular Mass: 205.17348
• Monoisotopic Mass: 205.05997449
• SMILES: n1n(nnc1c1ccncc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nnc(n1)c1ccncc1
• InChI: InChI=1S/C8H7N5O2/c14-7(15)5-13-11-8(10-12-13)6-1-3-9-4-2-6/h1-4H,5H2,(H,14,15)
• InChIKey: INDKFDGFMNCCDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05245485
• PubChem SID: 160980905
• PubChem CID: 3163494

CALCULATED PROPERTIES

• Acid pKa: 3.461536
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.714406
• LogD (pH = 7.4): -2.9948773
• Log P: 0.13369235
• Molar Refractivity: 72.5639 cm^3
• Polarizability: 19.055376 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