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

• ChemBase ID: 52711
• Molecular Formular: C7H6BrN5
• Molecular Mass: 240.06004
• Monoisotopic Mass: 238.98065722
• SMILES: c1(ccc(cn1)Br)c1nn(nn1)C
• Canonical SMILES: Brc1ccc(nc1)c1nnn(n1)C
• InChI: InChI=1S/C7H6BrN5/c1-13-11-7(10-12-13)6-3-2-5(8)4-9-6/h2-4H,1H3
• InChIKey: JANKGNBDRWYWSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)pyridine
• IUPAC Traditional name: 5-bromo-2-(2-methyl-1,2,3,4-tetrazol-5-yl)pyridine
• Synonyms: 5-Bromo-2-(2-methyl-2H-tetrazol-5-yl)-pyridine; 5-Bromo-2-(2-methyl-2H-tetrazol-5-yl)pyridine

Database IDs

• CAS Number: 380380-64-3
• MDL Number: MFCD06796604
• PubChem SID: 162057474
• PubChem CID: 23438653

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1132948
• LogD (pH = 7.4): 2.1132948
• Log P: 2.1132948
• Molar Refractivity: 73.7301 cm^3
• Polarizability: 19.462029 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%