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

• ChemBase ID: 283131
• Molecular Formular: C17H13N3
• Molecular Mass: 259.30522
• Monoisotopic Mass: 259.11094743
• SMILES: c1(nc2c([nH]1)ccc(c2)C)c1c2c(nccc2)ccc1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)c1cccc2c1cccn2
• InChI: InChI=1S/C17H13N3/c1-11-7-8-15-16(10-11)20-17(19-15)13-4-2-6-14-12(13)5-3-9-18-14/h2-10H,1H3,(H,19,20)
• InChIKey: KUGCZESINVHLBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441746
• PubChem SID: 180668662
• PubChem CID: 54595626

CALCULATED PROPERTIES

• Acid pKa: 11.648809
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6696308
• LogD (pH = 7.4): 3.9502819
• Log P: 3.9553504
• Molar Refractivity: 89.0326 cm^3
• Polarizability: 33.520878 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.049

Product Information

• Purity: 95%