4-methoxyisoquinoline

• ChemBase ID: 69181
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: c1ncc(c2ccccc12)OC
• Canonical SMILES: COc1cncc2c1cccc2
• InChI: InChI=1S/C10H9NO/c1-12-10-7-11-6-8-4-2-3-5-9(8)10/h2-7H,1H3
• InChIKey: YZGFLHYYILUCCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxyisoquinoline
• IUPAC Traditional name: 4-methoxyisoquinoline
• Synonyms: 4-Methoxyisoquinoline

Database IDs

• CAS Number: 36034-54-5
• MDL Number: MFCD01646265
• PubChem SID: 162034910
• PubChem CID: 3785489

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4867513
• LogD (pH = 7.4): 1.5859121
• Log P: 1.5873789
• Molar Refractivity: 46.8145 cm^3
• Polarizability: 19.515379 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%