2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propane-1,3-diol

• ChemBase ID: 810491
• Molecular Formular: C16H25NO4
• Molecular Mass: 295.374
• Monoisotopic Mass: 295.17835829
• SMILES: C(C(CO)C1c2cc(c(cc2CCN1)OCC)OCC)O
• Canonical SMILES: CCOc1cc2c(cc1OCC)CCNC2C(CO)CO
• InChI: InChI=1S/C16H25NO4/c1-3-20-14-7-11-5-6-17-16(12(9-18)10-19)13(11)8-15(14)21-4-2/h7-8,12,16-19H,3-6,9-10H2,1-2H3
• InChIKey: DLPCTIQNIDHILA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propane-1,3-diol
• IUPAC Traditional name: 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propane-1,3-diol
• Synonyms: 2-(6,7-DIETHOXY-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-1-YL)-PROPANE-1,3-DIOL

Database IDs

• CAS Number: 98661-43-9

CALCULATED PROPERTIES

• Acid pKa: 15.037774
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1315541
• LogD (pH = 7.4): -0.472826
• Log P: 0.70310545
• Molar Refractivity: 81.8514 cm^3
• Polarizability: 32.056507 Å^3
• Polar Surface Area: 70.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%