5-methoxyisoquinoline

• ChemBase ID: 69183
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: c1nccc2c(cccc12)OC
• Canonical SMILES: COc1cccc2c1ccnc2
• InChI: InChI=1S/C10H9NO/c1-12-10-4-2-3-8-7-11-6-5-9(8)10/h2-7H,1H3
• InChIKey: NRQNEMBSIAIKFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxyisoquinoline
• IUPAC Traditional name: 5-methoxyisoquinoline
• Synonyms: 5-Methoxyisoquinoline

Database IDs

• CAS Number: 90806-58-9
• MDL Number: MFCD11846297
• PubChem SID: 162034912
• PubChem CID: 13754283

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5432358
• LogD (pH = 7.4): 1.5867871
• Log P: 1.5873789
• Molar Refractivity: 46.8145 cm^3
• Polarizability: 19.515593 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+%