2-[(1-oxo-1,2-dihydroisoquinolin-5-yl)oxy]propanoic acid

• ChemBase ID: 118574
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: c12c(c(=O)[nH]cc2)cccc1OC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Oc1cccc2c1cc[nH]c2=O)C
• InChI: InChI=1S/C12H11NO4/c1-7(12(15)16)17-10-4-2-3-9-8(10)5-6-13-11(9)14/h2-7H,1H3,(H,13,14)(H,15,16)
• InChIKey: FMVZCHNNXNZHBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-oxo-1,2-dihydroisoquinolin-5-yl)oxy]propanoic acid
• IUPAC Traditional name: 2-[(1-oxo-2H-isoquinolin-5-yl)oxy]propanoic acid
• Synonyms: 2-(1-Oxo-1,2-dihydro-isoquinolin-5-yloxy)-propionic acid

Database IDs

• MDL Number: MFCD14051628
• PubChem SID: 162098670
• PubChem CID: 43985659

CALCULATED PROPERTIES

• Acid pKa: 3.3168273
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9535684
• LogD (pH = 7.4): -2.2091782
• Log P: 1.2133061
• Molar Refractivity: 60.4775 cm^3
• Polarizability: 22.718897 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%