6-methoxy-5-nitroisoquinoline

• ChemBase ID: 173069
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c1cncc2c1c(c(cc2)OC)[N+](=O)[O-]
• Canonical SMILES: COc1ccc2c(c1[N+](=O)[O-])ccnc2
• InChI: InChI=1S/C10H8N2O3/c1-15-9-3-2-7-6-11-5-4-8(7)10(9)12(13)14/h2-6H,1H3
• InChIKey: NDSGVVYXJOCEOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-5-nitroisoquinoline
• IUPAC Traditional name: 6-methoxy-5-nitroisoquinoline
• Synonyms: 6-Methoxy-5-nitro-isoquinoline; 6-Methoxy-5-nitroisoquinoline

Database IDs

• CAS Number: 72677-92-0
• PubChem SID: 164228979
• PubChem CID: 4133413

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5090135
• LogD (pH = 7.4): 1.527126
• Log P: 1.5273631
• Molar Refractivity: 54.1392 cm^3
• Polarizability: 21.319574 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Hot Ethanol; Hot Methanol; Hydrochloric Acid (aq)
• Apperance: Pale Yellow Solid
• Melting Point: 148-150°C

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M264920

A useful synthetic intermediate.