6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid hydrochloride

• ChemBase ID: 810475
• Molecular Formular: C12H16ClNO4
• Molecular Mass: 273.71274
• Monoisotopic Mass: 273.07678568
• SMILES: Cl.c1(cc2c(cc1OC)CCNC2C(=O)O)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2C(=O)O.Cl
• InChI: InChI=1S/C12H15NO4.ClH/c1-16-9-5-7-3-4-13-11(12(14)15)8(7)6-10(9)17-2;/h5-6,11,13H,3-4H2,1-2H3,(H,14,15);1H
• InChIKey: QKBDXBQAZKETIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid hydrochloride
• Synonyms: 6,7-DIMETHOXY-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID HYDROCHLORIDE

Database IDs

• CAS Number: 38485-01-7

CALCULATED PROPERTIES

• Acid pKa: 1.2527301
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.525103
• LogD (pH = 7.4): -1.5317656
• Log P: -1.5250883
• Molar Refractivity: 61.3719 cm^3
• Polarizability: 23.994165 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%