ethyl 2-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

• ChemBase ID: 811941
• Molecular Formular: C19H20FNO3
• Molecular Mass: 329.3654032
• Monoisotopic Mass: 329.14272173
• SMILES: c1cc2c(cc1OC)CCN(C2C(=O)OCC)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)C1N(CCc2c1ccc(c2)OC)c1ccc(cc1)F
• InChI: InChI=1S/C19H20FNO3/c1-3-24-19(22)18-17-9-8-16(23-2)12-13(17)10-11-21(18)15-6-4-14(20)5-7-15/h4-9,12,18H,3,10-11H2,1-2H3
• InChIKey: UPAUPKRIKIUCQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
• IUPAC Traditional name: ethyl 2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate
• Synonyms: ETHYL 2-(4-FLUORO-PHENYL)-6-METHOXY-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0233235
• LogD (pH = 7.4): 4.0233235
• Log P: 4.0233235
• Molar Refractivity: 90.436 cm^3
• Polarizability: 34.24982 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%