6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 264982
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: c1(c(cc2c(c1)CCNC2)OCC)OCC
• Canonical SMILES: CCOc1cc2CNCCc2cc1OCC
• InChI: InChI=1S/C13H19NO2/c1-3-15-12-7-10-5-6-14-9-11(10)8-13(12)16-4-2/h7-8,14H,3-6,9H2,1-2H3
• InChIKey: SFFCFYBFMSQXRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD07366339
• PubChem SID: 164320892
• PubChem CID: 45105

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.112663
• LogD (pH = 7.4): 0.27902514
• Log P: 1.9697565
• Molar Refractivity: 65.0392 cm^3
• Polarizability: 25.287125 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 2.311

Product Information

• Purity: 95%