2-(2-benzoyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid

• ChemBase ID: 253693
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)CC(=O)O)C(=O)c1ccccc1
• Canonical SMILES: COc1cc2CCN(C(c2cc1OC)CC(=O)O)C(=O)c1ccccc1
• InChI: InChI=1S/C20H21NO5/c1-25-17-10-14-8-9-21(20(24)13-6-4-3-5-7-13)16(12-19(22)23)15(14)11-18(17)26-2/h3-7,10-11,16H,8-9,12H2,1-2H3,(H,22,23)
• InChIKey: DZQPKVVYBUQCRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-benzoyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid
• IUPAC Traditional name: (2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid
• Synonyms: (2-benzoyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid

Database IDs

• MDL Number: MFCD09376369
• PubChem SID: 164309603
• PubChem CID: 16227976

CALCULATED PROPERTIES

• Acid pKa: 3.9454222
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.93305725
• LogD (pH = 7.4): -0.6945216
• Log P: 2.4950204
• Molar Refractivity: 96.2326 cm^3
• Polarizability: 36.79961 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.592

Product Information

• Purity: 95%