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

• ChemBase ID: 246640
• Molecular Formular: C6H6N6
• Molecular Mass: 162.15204
• Monoisotopic Mass: 162.06539422
• SMILES: c1(nn[nH]n1)c1cnc(cc1)N
• Canonical SMILES: Nc1ccc(cn1)c1n[nH]nn1
• InChI: InChI=1S/C6H6N6/c7-5-2-1-4(3-8-5)6-9-11-12-10-6/h1-3H,(H2,7,8)(H,9,10,11,12)
• InChIKey: IAGOSDIWNXIKMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,2,3,4-tetrazol-5-yl)pyridin-2-amine
• IUPAC Traditional name: 5-(2H-1,2,3,4-tetrazol-5-yl)pyridin-2-amine
• Synonyms: 5-(2H-1,2,3,4-tetrazol-5-yl)pyridin-2-amine

Database IDs

• MDL Number: MFCD18258940
• PubChem SID: 164302550
• PubChem CID: 58772628

CALCULATED PROPERTIES

• Acid pKa: 7.4306884
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.35956046
• LogD (pH = 7.4): 0.28759167
• Log P: 0.56451124
• Molar Refractivity: 56.2772 cm^3
• Polarizability: 15.929145 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.179

Product Information

• Purity: 95%