2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]acetic acid hydrochloride

• ChemBase ID: 188289
• Molecular Formular: C14H20ClNO4
• Molecular Mass: 301.7659
• Monoisotopic Mass: 301.10808581
• SMILES: N1([C@H](c2c(cc(c(c2)OC)OC)CC1)C)CC(=O)O.Cl
• Canonical SMILES: C[C@@H]1N(CC(=O)O)CCc2c1cc(OC)c(c2)OC.Cl
• InChI: InChI=1S/C14H19NO4.ClH/c1-9-11-7-13(19-3)12(18-2)6-10(11)4-5-15(9)8-14(16)17;/h6-7,9H,4-5,8H2,1-3H3,(H,16,17);1H/t9-;/m0./s1
• InChIKey: VDINPJVBBQWXSE-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]acetic acid hydrochloride
• IUPAC Traditional name: [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid hydrochloride

Database IDs

• PubChem SID: 164244199
• PubChem CID: 52993586

CALCULATED PROPERTIES

• Acid pKa: 1.142685
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.193154
• LogD (pH = 7.4): -1.2197378
• Log P: -1.1929462
• Molar Refractivity: 71.3401 cm^3
• Polarizability: 27.661934 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds