1,3-dimethyl-2-oxo-1,2-dihydroquinoxaline-6-carboxylic acid

• ChemBase ID: 53648
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: n1(c(=O)c(nc2c1ccc(C(=O)O)c2)C)C
• Canonical SMILES: OC(=O)c1ccc2c(c1)nc(c(=O)n2C)C
• InChI: InChI=1S/C11H10N2O3/c1-6-10(14)13(2)9-4-3-7(11(15)16)5-8(9)12-6/h3-5H,1-2H3,(H,15,16)
• InChIKey: GKNYFHHMUVSRFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2-oxo-1,2-dihydroquinoxaline-6-carboxylic acid
• IUPAC Traditional name: 1,3-dimethyl-2-oxoquinoxaline-6-carboxylic acid
• Synonyms: 1,3-Dimethyl-2-oxo-1,2-dihydroquinoxaline-6-carboxylic acid

Database IDs

• MDL Number: MFCD17392916
• PubChem SID: 162058411
• PubChem CID: 51000237

CALCULATED PROPERTIES

• Acid pKa: 4.6802487
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1296689
• LogD (pH = 7.4): -1.9075071
• Log P: 0.7506043
• Molar Refractivity: 59.3267 cm^3
• Polarizability: 21.247559 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C; >300°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%