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

• ChemBase ID: 810486
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: C(O)C1c2cc(c(cc2CCN1)OCC)OCC
• Canonical SMILES: CCOc1cc2C(CO)NCCc2cc1OCC
• InChI: InChI=1S/C14H21NO3/c1-3-17-13-7-10-5-6-15-12(9-16)11(10)8-14(13)18-4-2/h7-8,12,15-16H,3-6,9H2,1-2H3
• InChIKey: CBQAWCGRYSDGHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methanol
• IUPAC Traditional name: (6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methanol
• Synonyms: (6,7-DIETHOXY-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-1-YL)-METHANOL

Database IDs

• CAS Number: 955287-46-4

CALCULATED PROPERTIES

• Acid pKa: 15.033663
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5199513
• LogD (pH = 7.4): 0.1250397
• Log P: 1.3394216
• Molar Refractivity: 71.0017 cm^3
• Polarizability: 27.74653 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%