6-(1H-1,3-benzodiazol-1-yl)pyridin-3-amine

• ChemBase ID: 120907
• Molecular Formular: C12H10N4
• Molecular Mass: 210.2346
• Monoisotopic Mass: 210.09054634
• SMILES: n1(cnc2c1cccc2)c1ncc(N)cc1
• Canonical SMILES: Nc1ccc(nc1)n1cnc2c1cccc2
• InChI: InChI=1S/C12H10N4/c13-9-5-6-12(14-7-9)16-8-15-10-3-1-2-4-11(10)16/h1-8H,13H2
• InChIKey: ZHJWNZRJIFJECV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1H-1,3-benzodiazol-1-yl)pyridin-3-amine
• IUPAC Traditional name: 6-(1,3-benzodiazol-1-yl)pyridin-3-amine
• Synonyms: 6-(1H-benzo[d]imidazol-1-yl)pyridin-3-amine; 6-(1H-benzimidazol-1-yl)pyridin-3-amine

Database IDs

• MDL Number: MFCD08700230
• PubChem SID: 162215260
• PubChem CID: 16791802

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.173954
• LogD (pH = 7.4): 1.3552266
• Log P: 1.3581
• Molar Refractivity: 72.8191 cm^3
• Polarizability: 24.513485 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.815

Product Information

• Purity: 95%