6,7-diethoxy-3,4-dihydroisoquinoline hydrochloride

• ChemBase ID: 236295
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: c12c(cc(c(c1)OCC)OCC)CCN=C2.Cl
• Canonical SMILES: CCOc1cc2C=NCCc2cc1OCC.Cl
• InChI: InChI=1S/C13H17NO2.ClH/c1-3-15-12-7-10-5-6-14-9-11(10)8-13(12)16-4-2;/h7-9H,3-6H2,1-2H3;1H
• InChIKey: MOYFDJUHGADBRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-diethoxy-3,4-dihydroisoquinoline hydrochloride
• IUPAC Traditional name: 6,7-diethoxy-3,4-dihydroisoquinoline hydrochloride
• Synonyms: 6,7-diethoxy-3,4-dihydroisoquinoline hydrochloride

Database IDs

• MDL Number: MFCD11505087
• PubChem SID: 164292205
• PubChem CID: 12557875

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0615263
• LogD (pH = 7.4): 2.2669735
• Log P: 2.3602476
• Molar Refractivity: 65.329 cm^3
• Polarizability: 24.478327 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 2.784

Product Information

• Purity: 95%