1-methoxy-3,4-dihydroisoquinoline

• ChemBase ID: 803942
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: c1cc2c(cc1)CCN=C2OC
• Canonical SMILES: COC1=NCCc2c1cccc2
• InChI: InChI=1S/C10H11NO/c1-12-10-9-5-3-2-4-8(9)6-7-11-10/h2-5H,6-7H2,1H3
• InChIKey: SQEPZQFOYGZCJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-3,4-dihydroisoquinoline
• IUPAC Traditional name: 1-methoxy-3,4-dihydroisoquinoline
• Synonyms: 3,4-DIHYDRO-1-METHOXYISOQUINOLINE

Database IDs

• CAS Number: 877402-49-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9264494
• LogD (pH = 7.4): 2.0185716
• Log P: 2.0198822
• Molar Refractivity: 48.6156 cm^3
• Polarizability: 18.365616 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%