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

• ChemBase ID: 7891
• Molecular Formular: C6H5N5
• Molecular Mass: 147.1374
• Monoisotopic Mass: 147.05449519
• SMILES: n1nc([nH]n1)c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1nnn[nH]1
• InChI: InChI=1S/C6H5N5/c1-3-7-4-2-5(1)6-8-10-11-9-6/h1-4H,(H,8,9,10,11)
• InChIKey: JMILUUVWLRKJFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14389-12-9
• MDL Number: MFCD00068115
• PubChem SID: 160971198
• PubChem CID: 482249

CALCULATED PROPERTIES

• Acid pKa: 7.4054503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.71325105
• LogD (pH = 7.4): 0.4324282
• Log P: 0.71884906
• Molar Refractivity: 51.2633 cm^3
• Polarizability: 14.776153 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C; 265-267°C
• Hydrophobicity(logP): 1.176

Safety Information

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

Product Information

• Purity: 95%; 98%