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

• ChemBase ID: 251904
• Molecular Formular: C12H10N4
• Molecular Mass: 210.2346
• Monoisotopic Mass: 210.09054634
• SMILES: c1(nc2c([nH]1)cccc2)c1cnc(cc1)N
• Canonical SMILES: Nc1ccc(cn1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C12H10N4/c13-11-6-5-8(7-14-11)12-15-9-3-1-2-4-10(9)16-12/h1-7H,(H2,13,14)(H,15,16)
• InChIKey: VIHRGSUFMGKDHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08271854
• PubChem SID: 164307814
• PubChem CID: 7063918

CALCULATED PROPERTIES

• Acid pKa: 11.4184
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.362098
• LogD (pH = 7.4): 1.8218848
• Log P: 1.8321334
• Molar Refractivity: 72.9271 cm^3
• Polarizability: 25.209509 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 352 - 354°C
• Hydrophobicity(logP): 2.06

Product Information

• Purity: 95%