3-phenylisoquinoline

• ChemBase ID: 278805
• Molecular Formular: C15H11N
• Molecular Mass: 205.25454
• Monoisotopic Mass: 205.08914936
• SMILES: c1ccc(cc1)c1cc2ccccc2cn1
• Canonical SMILES: c1ccc(cc1)c1ncc2c(c1)cccc2
• InChI: InChI=1S/C15H11N/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15/h1-11H
• InChIKey: RBJOTRVJJWIIER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylisoquinoline
• IUPAC Traditional name: 3-phenylisoquinoline
• Synonyms: 3-phenylisoquinoline

Database IDs

• MDL Number: MFCD00179548
• PubChem SID: 164334715
• PubChem CID: 609614

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7356281
• LogD (pH = 7.4): 3.7775621
• Log P: 3.7781258
• Molar Refractivity: 65.1155 cm^3
• Polarizability: 28.223137 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.917

Product Information

• Purity: 95%