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

• ChemBase ID: 24082
• Molecular Formular: C12H16ClNO4
• Molecular Mass: 273.71274
• Monoisotopic Mass: 273.07678568
• SMILES: c12c(cc(c(c2)OC)OC)CNC(C1)C(=O)O.Cl
• Canonical SMILES: COc1cc2CC(NCc2cc1OC)C(=O)O.Cl
• InChI: InChI=1S/C12H15NO4.ClH/c1-16-10-4-7-3-9(12(14)15)13-6-8(7)5-11(10)17-2;/h4-5,9,13H,3,6H2,1-2H3,(H,14,15);1H
• InChIKey: ROWPWZMWICGKBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride
• Synonyms: 6,7-Dimethoxy-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid hydrochloride; 1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-3-ISOQUINOLINECARBOXYLIC ACID HYDROCHLORIDE

Database IDs

• CAS Number: 30740-95-5
• MDL Number: MFCD06661901
• PubChem SID: 160987389
• PubChem CID: 12248066

CALCULATED PROPERTIES

• Acid pKa: 1.3215396
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5250267
• LogD (pH = 7.4): -1.5323375
• Log P: -1.5250138
• Molar Refractivity: 61.3719 cm^3
• Polarizability: 24.06908 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%