2-(1H-1,3-benzodiazol-2-yl)quinoline hydrate

• ChemBase ID: 121777
• Molecular Formular: C16H13N3O
• Molecular Mass: 263.29392
• Monoisotopic Mass: 263.10586205
• SMILES: c1(nc2c([nH]1)cccc2)c1nc2c(cc1)cccc2.O
• Canonical SMILES: c1ccc2c(c1)nc(cc2)c1nc2c([nH]1)cccc2.O
• InChI: InChI=1S/C16H11N3.H2O/c1-2-6-12-11(5-1)9-10-15(17-12)16-18-13-7-3-4-8-14(13)19-16;/h1-10H,(H,18,19);1H2
• InChIKey: OOOIYHKDQOYFNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)quinoline hydrate
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)quinoline hydrate
• Synonyms: 2-(1H-benzo[d]imidazol-2-yl)quinoline hydrate

Database IDs

• PubChem SID: 162216130
• PubChem CID: 51051854

CALCULATED PROPERTIES

• Acid pKa: 10.505017
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8275456
• LogD (pH = 7.4): 3.8274772
• Log P: 3.8277793
• Molar Refractivity: 83.6194 cm^3
• Polarizability: 31.771164 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O