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

• ChemBase ID: 273181
• Molecular Formular: C12H10N4
• Molecular Mass: 210.2346
• Monoisotopic Mass: 210.09054634
• SMILES: n1c([nH]c2c1cc(N)cc2)c1ncccc1
• Canonical SMILES: Nc1ccc2c(c1)nc([nH]2)c1ccccn1
• InChI: InChI=1S/C12H10N4/c13-8-4-5-9-11(7-8)16-12(15-9)10-3-1-2-6-14-10/h1-7H,13H2,(H,15,16)
• InChIKey: ITFXYBZUPPBWEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00089423
• PubChem SID: 164329091
• PubChem CID: 542828

CALCULATED PROPERTIES

• Acid pKa: 11.435366
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6153153
• LogD (pH = 7.4): 1.6233866
• Log P: 1.6235262
• Molar Refractivity: 72.2416 cm^3
• Polarizability: 25.214142 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.982

Product Information

• Purity: 95%