8-methoxyisoquinoline

• ChemBase ID: 92140
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: n1cc2c(cccc2cc1)OC
• Canonical SMILES: COc1cccc2c1cncc2
• InChI: InChI=1S/C10H9NO/c1-12-10-4-2-3-8-5-6-11-7-9(8)10/h2-7H,1H3
• InChIKey: HHZGHKIHHIKUHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxyisoquinoline
• IUPAC Traditional name: 8-methoxyisoquinoline
• Synonyms: 8-Methoxy-2-azanaphthalene; Isoquinolin-8-yl methyl ether; 8-Methoxyisoquinoline 96%; 8-METHOXYISOQUINOLINE

Database IDs

• CAS Number: 1723-70-2
• MDL Number: MFCD09258766
• PubChem SID: 162078838
• PubChem CID: 11959084

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1756215
• LogD (pH = 7.4): 1.5769633
• Log P: 1.5873789
• Molar Refractivity: 46.8145 cm^3
• Polarizability: 19.513763 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 98%