6-methylisoquinoline

• ChemBase ID: 92141
• Molecular Formular: C10H9N
• Molecular Mass: 143.18516
• Monoisotopic Mass: 143.07349929
• SMILES: n1cc2ccc(cc2cc1)C
• Canonical SMILES: Cc1ccc2c(c1)ccnc2
• InChI: InChI=1S/C10H9N/c1-8-2-3-10-7-11-5-4-9(10)6-8/h2-7H,1H3
• InChIKey: PPEJLOXOMBAXES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylisoquinoline
• IUPAC Traditional name: 6-methylisoquinoline
• Synonyms: 6-Methylisoquinoline; 6-Methylisoquinoline 98%

Database IDs

• CAS Number: 42398-73-2
• MDL Number: MFCD09258767
• PubChem SID: 162078839
• PubChem CID: 640959

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.813088
• LogD (pH = 7.4): 2.2463605
• Log P: 2.2584715
• Molar Refractivity: 45.3925 cm^3
• Polarizability: 18.83612 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%