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

• ChemBase ID: 13094
• Molecular Formular: C12H10N4
• Molecular Mass: 210.2346
• Monoisotopic Mass: 210.09054634
• SMILES: Nc1cc2nc([nH]c2cc1)c1cnccc1
• Canonical SMILES: Nc1ccc2c(c1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C12H10N4/c13-9-3-4-10-11(6-9)16-12(15-10)8-2-1-5-14-7-8/h1-7H,13H2,(H,15,16)
• InChIKey: PZIMYJGAHSBALP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)-1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: 2-(pyridin-3-yl)-1H-1,3-benzodiazol-5-amine
• Synonyms: 2-(pyridin-3-yl)-1H-benzo[d]imidazol-5-amine; 2-Pyridin-3-yl-1H-benzoimidazol-5-ylamine

Database IDs

• CAS Number: 1571-99-9
• MDL Number: MFCD00453951
• PubChem SID: 160976401
• PubChem CID: 846184

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.1952299
• Log P: 1.2376759
• Molar Refractivity: 72.6136 cm^3
• Polarizability: 25.207106 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 12.179176
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.37275758

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false