2,3-diethylquinoxaline-6-carboxylic acid

• ChemBase ID: 17035
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c12c(nc(c(n2)CC)CC)ccc(c1)C(=O)O
• Canonical SMILES: CCc1nc2cc(ccc2nc1CC)C(=O)O
• InChI: InChI=1S/C13H14N2O2/c1-3-9-10(4-2)15-12-7-8(13(16)17)5-6-11(12)14-9/h5-7H,3-4H2,1-2H3,(H,16,17)
• InChIKey: PPDTZYUTKIMTJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diethylquinoxaline-6-carboxylic acid
• IUPAC Traditional name: 2,3-diethylquinoxaline-6-carboxylic acid
• Synonyms: 2,3-Diethyl-quinoxaline-6-carboxylic acid; 2,3-diethylquinoxaline-6-carboxylic acid

Database IDs

• MDL Number: MFCD03450169
• PubChem SID: 160980342
• PubChem CID: 772501

CALCULATED PROPERTIES

• Acid pKa: 3.9649289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0649054
• LogD (pH = 7.4): -0.5652556
• Log P: 2.6204734
• Molar Refractivity: 63.1434 cm^3
• Polarizability: 25.58902 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 3.383

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%