2-(1H-1,2,3,4-tetrazol-5-yl)pyridine

• ChemBase ID: 7889
• Molecular Formular: C6H5N5
• Molecular Mass: 147.1374
• Monoisotopic Mass: 147.05449519
• SMILES: n1nc([nH]n1)c1ccccn1
• Canonical SMILES: c1ccc(nc1)c1nnn[nH]1
• InChI: InChI=1S/C6H5N5/c1-2-4-7-5(3-1)6-8-10-11-9-6/h1-4H,(H,8,9,10,11)
• InChIKey: LQWXEEDCMLEVHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,3,4-tetrazol-5-yl)pyridine; 2-(2H-1,2,3,4-tetrazol-5-yl)pyridine
• IUPAC Traditional name: 2-(1H-1,2,3,4-tetrazol-5-yl)pyridine; 2-(2H-1,2,3,4-tetrazol-5-yl)pyridine
• Synonyms: 5-(2-Pyridyl)-1H-tetrazole; 5-(2-Pyridyl)-1H-tetrazole; 2-(1H-1,2,3,4-tetrazol-5-yl)pyridine; 2-(2H-TETRAZOL-5-YL)-PYRIDINE; 5-(2-吡啶基)-1H-四唑

Database IDs

• CAS Number: 33893-89-9
• MDL Number: MFCD00068114
• PubChem SID: 160971196
• PubChem CID: 320267

CALCULATED PROPERTIES

• Acid pKa: 6.9870024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0924348
• LogD (pH = 7.4): 0.58159643
• Log P: 1.1059622
• Molar Refractivity: 50.8913 cm^3
• Polarizability: 14.786041 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C; 214-215°C
• Hydrophobicity(logP): 1.776

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false; 否

Product Information

• Purity: 95%; 98%