1-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid

• ChemBase ID: 53451
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: n1(c(=O)c(=O)[nH]c2c1ccc(C(=O)O)c2)C
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(=O)c(=O)n2C
• InChI: InChI=1S/C10H8N2O4/c1-12-7-3-2-5(10(15)16)4-6(7)11-8(13)9(12)14/h2-4H,1H3,(H,11,13)(H,15,16)
• InChIKey: XVOKARRKLIHOER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid
• IUPAC Traditional name: 1-methyl-2,3-dioxo-4H-quinoxaline-6-carboxylic acid
• Synonyms: 1-Methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid

Database IDs

• MDL Number: MFCD11203524
• PubChem SID: 162058214
• PubChem CID: 29076988

CALCULATED PROPERTIES

• Acid pKa: 3.9933107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3626539
• LogD (pH = 7.4): -3.0099769
• Log P: 0.15325539
• Molar Refractivity: 55.3073 cm^3
• Polarizability: 19.982407 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%