5,8-dimethoxy-1,2,3,4-tetrahydroisoquinolin-4-ol hydrochloride

• ChemBase ID: 250325
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: c12c(c(ccc1OC)OC)CNCC2O.Cl
• Canonical SMILES: COc1ccc(c2c1C(O)CNC2)OC.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c1-14-9-3-4-10(15-2)11-7(9)5-12-6-8(11)13;/h3-4,8,12-13H,5-6H2,1-2H3;1H
• InChIKey: MHNUUXMMQHLYEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dimethoxy-1,2,3,4-tetrahydroisoquinolin-4-ol hydrochloride
• IUPAC Traditional name: 5,8-dimethoxy-1,2,3,4-tetrahydroisoquinolin-4-ol hydrochloride
• Synonyms: 5,8-dimethoxy-1,2,3,4-tetrahydroisoquinolin-4-ol hydrochloride

Database IDs

• CAS Number: 102073-77-8
• MDL Number: MFCD07345585
• PubChem SID: 164306235
• PubChem CID: 16255106

CALCULATED PROPERTIES

• Acid pKa: 13.756245
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9952326
• LogD (pH = 7.4): -0.27189997
• Log P: 0.33714446
• Molar Refractivity: 56.7495 cm^3
• Polarizability: 22.29934 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.531

Product Information

• Purity: 95%
• Salt Data: HCl