5-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)quinoline

• ChemBase ID: 283292
• Molecular Formular: C18H15N3
• Molecular Mass: 273.3318
• Monoisotopic Mass: 273.1265975
• SMILES: c1(nc2c([nH]1)cc(c(c2)C)C)c1c2c(nccc2)ccc1
• Canonical SMILES: Cc1cc2[nH]c(nc2cc1C)c1cccc2c1cccn2
• InChI: InChI=1S/C18H15N3/c1-11-9-16-17(10-12(11)2)21-18(20-16)14-5-3-7-15-13(14)6-4-8-19-15/h3-10H,1-2H3,(H,20,21)
• InChIKey: RXORHJVRXLWQMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)quinoline
• IUPAC Traditional name: 5-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)quinoline
• Synonyms: 5-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)quinoline

Database IDs

• MDL Number: MFCD20501973
• PubChem SID: 180668823
• PubChem CID: 54595712

CALCULATED PROPERTIES

• Acid pKa: 11.858478
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0807033
• LogD (pH = 7.4): 4.460806
• Log P: 4.4687715
• Molar Refractivity: 94.0738 cm^3
• Polarizability: 35.27973 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 4.498

Product Information

• Purity: 95%