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

• ChemBase ID: 15229
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: c12c(cc(c(c1)OC)OC)CCN(C2)CC(=O)O
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)CC(=O)O
• InChI: InChI=1S/C13H17NO4/c1-17-11-5-9-3-4-14(8-13(15)16)7-10(9)6-12(11)18-2/h5-6H,3-4,7-8H2,1-2H3,(H,15,16)
• InChIKey: KOKCWVXXMLKNQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06009930
• PubChem SID: 160978536
• PubChem CID: 3124027

CALCULATED PROPERTIES

• Acid pKa: 1.0642655
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.607855
• LogD (pH = 7.4): -1.6546618
• Log P: -1.607443
• Molar Refractivity: 66.9213 cm^3
• Polarizability: 25.82828 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false