2-{1,3-dioxo-1H,2H,3H,4H-pyrazino[1,2-a]indol-2-yl}acetic acid

• ChemBase ID: 263763
• Molecular Formular: C13H10N2O4
• Molecular Mass: 258.2295
• Monoisotopic Mass: 258.06405681
• SMILES: c12n(CC(=O)N(C1=O)CC(=O)O)c1c(c2)cccc1
• Canonical SMILES: OC(=O)CN1C(=O)Cn2c(C1=O)cc1c2cccc1
• InChI: InChI=1S/C13H10N2O4/c16-11-6-14-9-4-2-1-3-8(9)5-10(14)13(19)15(11)7-12(17)18/h1-5H,6-7H2,(H,17,18)
• InChIKey: LRILFFUFPPIPTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1,3-dioxo-1H,2H,3H,4H-pyrazino[1,2-a]indol-2-yl}acetic acid
• IUPAC Traditional name: {1,3-dioxo-4H-pyrazino[1,2-a]indol-2-yl}acetic acid
• Synonyms: 2-{1,3-dioxo-1H,2H,3H,4H-pyrazino[1,2-a]indol-2-yl}acetic acid

Database IDs

• MDL Number: MFCD13196163
• PubChem SID: 164319673
• PubChem CID: 45792413

CALCULATED PROPERTIES

• Acid pKa: 3.658628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3808469
• LogD (pH = 7.4): -2.8637488
• Log P: 0.45792198
• Molar Refractivity: 64.9852 cm^3
• Polarizability: 25.625652 Å^3
• Polar Surface Area: 79.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 331 - 333°C
• Hydrophobicity(logP): 1.511

Product Information

• Purity: 95%