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

• ChemBase ID: 810489
• Molecular Formular: C14H21NO4
• Molecular Mass: 267.32084
• Monoisotopic Mass: 267.14705816
• SMILES: C(C(CO)C1c2cc(c(cc2CCN1)OC)OC)O
• Canonical SMILES: OCC(C1NCCc2c1cc(OC)c(c2)OC)CO
• InChI: InChI=1S/C14H21NO4/c1-18-12-5-9-3-4-15-14(10(7-16)8-17)11(9)6-13(12)19-2/h5-6,10,14-17H,3-4,7-8H2,1-2H3
• InChIKey: JAMRPMDONPSTSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 98661-42-8

CALCULATED PROPERTIES

• Acid pKa: 15.037774
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8469193
• LogD (pH = 7.4): -1.1891094
• Log P: -0.010510488
• Molar Refractivity: 72.3542 cm^3
• Polarizability: 28.381956 Å^3
• Polar Surface Area: 70.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%