4-methyl-3-phenylisoquinoline

• ChemBase ID: 796864
• Molecular Formular: C16H13N
• Molecular Mass: 219.28112
• Monoisotopic Mass: 219.10479942
• SMILES: c1cc2c(cc1)c(c(nc2)c1ccccc1)C
• Canonical SMILES: Cc1c(ncc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C16H13N/c1-12-15-10-6-5-9-14(15)11-17-16(12)13-7-3-2-4-8-13/h2-11H,1H3
• InChIKey: UYVLSDYYHRCGFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-phenylisoquinoline
• IUPAC Traditional name: 4-methyl-3-phenylisoquinoline
• Synonyms: 4-Methyl-3-phenylisoquinoline

Database IDs

• CAS Number: 51089-62-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.185745
• LogD (pH = 7.4): 4.2900267
• Log P: 4.2915473
• Molar Refractivity: 70.1567 cm^3
• Polarizability: 29.975124 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%