6,7-dimethoxy-1-(4-nitrophenoxymethyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 113589
• Molecular Formular: C18H20N2O5
• Molecular Mass: 344.3618
• Monoisotopic Mass: 344.13722175
• SMILES: [N+](=O)(c1ccc(OCC2c3cc(c(cc3CCN2)OC)OC)cc1)[O-]
• Canonical SMILES: COc1cc2C(NCCc2cc1OC)COc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C18H20N2O5/c1-23-17-9-12-7-8-19-16(15(12)10-18(17)24-2)11-25-14-5-3-13(4-6-14)20(21)22/h3-6,9-10,16,19H,7-8,11H2,1-2H3
• InChIKey: WMWABYMCPRZGDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1-(4-nitrophenoxymethyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-1-(4-nitrophenoxymethyl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 6,7-Dimethoxy-1-[(4-nitrophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD04440703
• PubChem SID: 162099272
• PubChem CID: 2770926

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.029185902
• LogD (pH = 7.4): 1.667265
• Log P: 2.8999414
• Molar Refractivity: 93.0891 cm^3
• Polarizability: 35.59741 Å^3
• Polar Surface Area: 85.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.95674

Product Information

• Purity: 95+%