5-(1H-1,3-benzodiazol-2-yl)quinoline

• ChemBase ID: 283892
• Molecular Formular: C16H11N3
• Molecular Mass: 245.27864
• Monoisotopic Mass: 245.09529737
• SMILES: c1(nc2c([nH]1)cccc2)c1c2c(nccc2)ccc1
• Canonical SMILES: c1cnc2c(c1)c(ccc2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H11N3/c1-2-8-15-14(7-1)18-16(19-15)12-5-3-9-13-11(12)6-4-10-17-13/h1-10H,(H,18,19)
• InChIKey: HFLKQSFLJVLFDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18030739
• PubChem SID: 180669423
• PubChem CID: 54595786

CALCULATED PROPERTIES

• Acid pKa: 11.38195
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3011894
• LogD (pH = 7.4): 3.4398434
• Log P: 3.4419289
• Molar Refractivity: 83.9914 cm^3
• Polarizability: 31.7631 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.55

Product Information

• Purity: 95%