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

• ChemBase ID: 15230
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: c12c(cc(c(c2)OC)OC)CCN(C1)C(=O)CCC(=O)O
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCC(=O)O
• InChI: InChI=1S/C15H19NO5/c1-20-12-7-10-5-6-16(14(17)3-4-15(18)19)9-11(10)8-13(12)21-2/h7-8H,3-6,9H2,1-2H3,(H,18,19)
• InChIKey: RVYJSJDCZIDPMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid
• Synonyms: 4-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-butyric acid; 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD06009931
• PubChem SID: 160978537
• PubChem CID: 3124028

CALCULATED PROPERTIES

• Acid pKa: 3.834356
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9780788
• LogD (pH = 7.4): -2.5553234
• Log P: 0.6909456
• Molar Refractivity: 76.0012 cm^3
• Polarizability: 29.307209 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.625

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds