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

• ChemBase ID: 802922
• Molecular Formular: C6H4ClN5
• Molecular Mass: 181.58246
• Monoisotopic Mass: 181.01552283
• SMILES: n1c(cc(cc1)c1n[nH]nn1)Cl
• Canonical SMILES: Clc1nccc(c1)c1n[nH]nn1
• InChI: InChI=1S/C6H4ClN5/c7-5-3-4(1-2-8-5)6-9-11-12-10-6/h1-3H,(H,9,10,11,12)
• InChIKey: KUXZJLQJVCDQRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(2H-1,2,3,4-tetrazol-5-yl)pyridine
• IUPAC Traditional name: 2-chloro-4-(2H-1,2,3,4-tetrazol-5-yl)pyridine
• Synonyms: 2-CHLORO-4-(2H-TETRAZOL-5-YL)-PYRIDINE

CALCULATED PROPERTIES

• Acid pKa: 7.374175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.570836
• LogD (pH = 7.4): 1.2750735
• Log P: 1.576437
• Molar Refractivity: 57.1294 cm^3
• Polarizability: 16.76381 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%