2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid

• ChemBase ID: 813590
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: C(C(=O)O)C1c2cc(c(cc2CCN1)OCC)OCC
• Canonical SMILES: CCOc1cc2C(NCCc2cc1OCC)CC(=O)O
• InChI: InChI=1S/C15H21NO4/c1-3-19-13-7-10-5-6-16-12(9-15(17)18)11(10)8-14(13)20-4-2/h7-8,12,16H,3-6,9H2,1-2H3,(H,17,18)
• InChIKey: CPQONAPPQKFDJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid
• IUPAC Traditional name: (6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid
• Synonyms: (6,7-DIETHOXY-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-1-YL)-ACETIC ACID

Database IDs

• CAS Number: 336185-23-0

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -0.7282577
• LogD (pH = 7.4): -0.7336133
• Log P: -0.72727376
• Molar Refractivity: 75.4934 cm^3
• Polarizability: 29.497017 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.1815908
• H Acceptors: 5

PROPERTIES

Product Information

• Purity: 98%