2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid

• ChemBase ID: 37691
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: N1(C(=O)C(=O)O)Cc2c(CC1)cccc2
• Canonical SMILES: OC(=O)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C11H11NO3/c13-10(11(14)15)12-6-5-8-3-1-2-4-9(8)7-12/h1-4H,5-7H2,(H,14,15)
• InChIKey: ZMNZNDCBLFJOSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid
• IUPAC Traditional name: 3,4-dihydro-1H-isoquinolin-2-yl(oxo)acetic acid
• Synonyms: 3,4-Dihydroisoquinolin-2(1H)-yl(oxo)acetic acid; 3,4-dihydro-2(1H)-isoquinolinyl(oxo)acetic acid

Database IDs

• CAS Number: 603097-44-5
• MDL Number: MFCD03750794
• PubChem SID: 161000998
• PubChem CID: 3818907

CALCULATED PROPERTIES

• Acid pKa: 3.0571542
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2824901
• LogD (pH = 7.4): -2.3282728
• Log P: 1.1410196
• Molar Refractivity: 53.9764 cm^3
• Polarizability: 20.554155 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false