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

• ChemBase ID: 37695
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: N1(C(=O)C(=O)O)c2c(CCC1)cccc2
• Canonical SMILES: OC(=O)C(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C11H11NO3/c13-10(11(14)15)12-7-3-5-8-4-1-2-6-9(8)12/h1-2,4,6H,3,5,7H2,(H,14,15)
• InChIKey: FBNDXNKYPCIUMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)acetic acid
• IUPAC Traditional name: 3,4-dihydro-2H-quinolin-1-yl(oxo)acetic acid
• Synonyms: 3,4-Dihydroquinolin-1(2H)-yl(oxo)acetic acid; 3,4-dihydro-1(2H)-quinolinyl(oxo)acetic acid

Database IDs

• CAS Number: 1018565-99-5
• MDL Number: MFCD10018451
• PubChem SID: 161001002
• PubChem CID: 25220602

CALCULATED PROPERTIES

• Acid pKa: 2.8764238
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0875212
• LogD (pH = 7.4): -1.9717593
• Log P: 1.5190736
• Molar Refractivity: 53.7424 cm^3
• Polarizability: 20.544163 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