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

• ChemBase ID: 7890
• Molecular Formular: C6H5N5
• Molecular Mass: 147.1374
• Monoisotopic Mass: 147.05449519
• SMILES: n1nc([nH]n1)c1cccnc1
• Canonical SMILES: c1ccc(cn1)c1nnn[nH]1
• InChI: InChI=1S/C6H5N5/c1-2-5(4-7-3-1)6-8-10-11-9-6/h1-4H,(H,8,9,10,11)
• InChIKey: SECHDFHDDVELCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3250-74-6
• EC Number: 426-810-8
• MDL Number: MFCD00665795; MFCD00040281
• PubChem SID: 160971197
• PubChem CID: 151091

CALCULATED PROPERTIES

• Acid pKa: 7.2892365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.70712453
• LogD (pH = 7.4): 0.37435704
• Log P: 0.71884906
• Molar Refractivity: 51.2633 cm^3
• Polarizability: 14.777627 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C; 240-242°C; ca 240°C dec.
• Partition Coefficient: 0.039; 0.188
• Hydrophobicity(logP): 0.148

Safety Information

• Storage Warning: Harmful; IRRITANT-HARMFUL
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 41
• Safety Statements: 22-26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H318
• GHS Precautionary statements: P280D-P305+P351+P338

Product Information

• Purity: 95%; 95+%; 98%