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

• ChemBase ID: 188234
• Molecular Formular: C15H22ClNO4
• Molecular Mass: 315.79248
• Monoisotopic Mass: 315.12373587
• SMILES: c12[C@@H](N(CCC(=O)O)CCc1cc(c(c2)OC)OC)C.Cl
• Canonical SMILES: C[C@@H]1N(CCC(=O)O)CCc2c1cc(OC)c(c2)OC.Cl
• InChI: InChI=1S/C15H21NO4.ClH/c1-10-12-9-14(20-3)13(19-2)8-11(12)4-6-16(10)7-5-15(17)18;/h8-10H,4-7H2,1-3H3,(H,17,18);1H/t10-;/m0./s1
• InChIKey: CBFOOONJGHRANI-PPHPATTJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244144
• PubChem CID: 52993579

CALCULATED PROPERTIES

• Acid pKa: 3.027113
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9580782
• LogD (pH = 7.4): -0.98873967
• Log P: -0.9581721
• Molar Refractivity: 76.0395 cm^3
• Polarizability: 29.49738 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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