2,3-dimethylquinoxaline-5-carboxylic acid

• ChemBase ID: 73453
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1c(c(nc2cccc(c12)C(=O)O)C)C
• Canonical SMILES: OC(=O)c1cccc2c1nc(C)c(n2)C
• InChI: InChI=1S/C11H10N2O2/c1-6-7(2)13-10-8(11(14)15)4-3-5-9(10)12-6/h3-5H,1-2H3,(H,14,15)
• InChIKey: IULOBNZHHDITLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethylquinoxaline-5-carboxylic acid
• IUPAC Traditional name: 2,3-dimethylquinoxaline-5-carboxylic acid
• Synonyms: 2,3-Dimethylquinoxaline-5-carboxylic acid

Database IDs

• CAS Number: 6924-67-0
• MDL Number: MFCD06245382
• PubChem SID: 162038373
• PubChem CID: 2771683

CALCULATED PROPERTIES

• Acid pKa: 2.9898558
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3848155
• LogD (pH = 7.4): -2.271175
• Log P: 1.2194016
• Molar Refractivity: 53.8896 cm^3
• Polarizability: 21.90992 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant