2-{[(6,7-dimethoxy-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)methyl]sulfanyl}benzoic acid

• ChemBase ID: 14167
• Molecular Formular: C21H23NO4S
• Molecular Mass: 385.47662
• Monoisotopic Mass: 385.13477922
• SMILES: c12c(cc(c(c2)OC)OC)CC(N=C1CSc1c(cccc1)C(=O)O)(C)C
• Canonical SMILES: COc1cc2C(=NC(Cc2cc1OC)(C)C)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C21H23NO4S/c1-21(2)11-13-9-17(25-3)18(26-4)10-15(13)16(22-21)12-27-19-8-6-5-7-14(19)20(23)24/h5-10H,11-12H2,1-4H3,(H,23,24)
• InChIKey: ACPLMNUIXAQIPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(6,7-dimethoxy-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)methyl]sulfanyl}benzoic acid
• IUPAC Traditional name: 2-{[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]sulfanyl}benzoic acid
• Synonyms: 2-(6,7-Dimethoxy-3,3-dimethyl-3,4-dihydro-isoquinolin-1-ylmethylsulfanyl)-benzoic acid

Database IDs

• MDL Number: MFCD02047689
• PubChem SID: 160977474
• PubChem CID: 1121308

CALCULATED PROPERTIES

• Acid pKa: 3.1697214
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6050216
• LogD (pH = 7.4): 0.45166245
• Log P: 1.9170789
• Molar Refractivity: 108.3692 cm^3
• Polarizability: 41.29227 Å^3
• Polar Surface Area: 68.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false