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

• ChemBase ID: 114727
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: c1(c2c(cc(nc2)C)C)nnn[nH]1
• Canonical SMILES: Cc1ncc(c(c1)C)c1nnn[nH]1
• InChI: InChI=1S/C8H9N5/c1-5-3-6(2)9-4-7(5)8-10-12-13-11-8/h3-4H,1-2H3,(H,10,11,12,13)
• InChIKey: MECNOYBCYOJWBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-5-(1H-1,2,3,4-tetrazol-5-yl)pyridine
• IUPAC Traditional name: 2,4-dimethyl-5-(1H-1,2,3,4-tetrazol-5-yl)pyridine
• Synonyms: 2,4-Dimethyl-5-(1H-tetrazol-5-yl)-pyridine

Database IDs

• MDL Number: MFCD09863970
• PubChem SID: 162099753
• PubChem CID: 42281453

CALCULATED PROPERTIES

• Acid pKa: 3.997971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.88771105
• LogD (pH = 7.4): -0.92939836
• Log P: -0.86830235
• Molar Refractivity: 60.896 cm^3
• Polarizability: 18.300497 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.631

Product Information

• Purity: 95+%