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

• ChemBase ID: 249725
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: N1(C(=O)c2c(CC1=O)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)Cc2c(C1=O)cccc2
• InChI: InChI=1S/C11H9NO4/c13-9-5-7-3-1-2-4-8(7)11(16)12(9)6-10(14)15/h1-4H,5-6H2,(H,14,15)
• InChIKey: PNBCSFDZKNXAAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid
• IUPAC Traditional name: (1,3-dioxo-4H-isoquinolin-2-yl)acetic acid
• Synonyms: (1,3-dioxo-3,4-dihydroisoquinolin-2(1H)-yl)acetic acid

Database IDs

• CAS Number: 52208-61-4
• MDL Number: MFCD00794147
• PubChem SID: 164305635
• PubChem CID: 576490

CALCULATED PROPERTIES

• Acid pKa: 3.3293054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7797626
• LogD (pH = 7.4): -3.0445719
• Log P: 0.3752478
• Molar Refractivity: 54.3475 cm^3
• Polarizability: 20.480753 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): 1.018

Product Information

• Purity: 95%