2,3-dimethylquinoxaline-6-carboxylic acid

• ChemBase ID: 12794
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)O)c2
• Canonical SMILES: OC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C11H10N2O2/c1-6-7(2)13-10-5-8(11(14)15)3-4-9(10)12-6/h3-5H,1-2H3,(H,14,15)
• InChIKey: RCACNAWRFYUKLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethylquinoxaline-6-carboxylic acid
• IUPAC Traditional name: 2,3-dimethylquinoxaline-6-carboxylic acid
• Synonyms: 2,3-Dimethyl-quinoxaline-6-carboxylic acid; 2,3-Dimethylquinoxaline-6-carboxylic acid

Database IDs

• CAS Number: 17635-26-6
• MDL Number: MFCD02575516
• PubChem SID: 160976101
• PubChem CID: 236268

CALCULATED PROPERTIES

• Acid pKa: 3.9732537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.64820397
• LogD (pH = 7.4): -2.113357
• Log P: 1.2194016
• Molar Refractivity: 53.8896 cm^3
• Polarizability: 21.905111 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.325

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%