6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid hydrochloride

• ChemBase ID: 810476
• Molecular Formular: C14H20ClNO4
• Molecular Mass: 301.7659
• Monoisotopic Mass: 301.10808581
• SMILES: Cl.c1(cc2c(cc1OCC)CCNC2C(=O)O)OCC
• Canonical SMILES: CCOc1cc2c(cc1OCC)CCNC2C(=O)O.Cl
• InChI: InChI=1S/C14H19NO4.ClH/c1-3-18-11-7-9-5-6-15-13(14(16)17)10(9)8-12(11)19-4-2;/h7-8,13,15H,3-6H2,1-2H3,(H,16,17);1H
• InChIKey: JYOYEELMUJQWLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid hydrochloride
• Synonyms: 6,7-DIETHOXY-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID HYDROCHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 1.415028
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.81130606
• LogD (pH = 7.4): -0.81800747
• Log P: -0.81131095
• Molar Refractivity: 70.8691 cm^3
• Polarizability: 27.660318 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%