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

• ChemBase ID: 236807
• Molecular Formular: C7H9Cl2N5
• Molecular Mass: 234.08586
• Monoisotopic Mass: 233.02350067
• SMILES: n1n[nH]c(n1)Cc1ncccc1.Cl.Cl
• Canonical SMILES: c1ccc(nc1)Cc1nnn[nH]1.Cl.Cl
• InChI: InChI=1S/C7H7N5.2ClH/c1-2-4-8-6(3-1)5-7-9-11-12-10-7;;/h1-4H,5H2,(H,9,10,11,12);2*1H
• InChIKey: HQJKEJDBKRFECI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyridine dihydrochloride
• IUPAC Traditional name: 2-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyridine dihydrochloride
• Synonyms: 2-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyridine dihydrochloride

Database IDs

• MDL Number: MFCD22369860
• PubChem SID: 164292717
• PubChem CID: 71755788

CALCULATED PROPERTIES

• Acid pKa: 4.737983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43747774
• LogD (pH = 7.4): -1.2225065
• Log P: -0.026381524
• Molar Refractivity: 44.9523 cm^3
• Polarizability: 15.8787 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 0.107

Product Information

• Purity: 95%