1-ethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid

• ChemBase ID: 244039
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: N1(c2c(NC(=O)C1)cc(C(=O)O)cc2)CC
• Canonical SMILES: CCN1CC(=O)Nc2c1ccc(c2)C(=O)O
• InChI: InChI=1S/C11H12N2O3/c1-2-13-6-10(14)12-8-5-7(11(15)16)3-4-9(8)13/h3-5H,2,6H2,1H3,(H,12,14)(H,15,16)
• InChIKey: CCICAFZRSLIFAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid
• IUPAC Traditional name: 1-ethyl-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid
• Synonyms: 1-ethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid

Database IDs

• MDL Number: MFCD16113613
• PubChem SID: 164299949
• PubChem CID: 53007664

CALCULATED PROPERTIES

• Acid pKa: 4.5500903
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.03975955
• LogD (pH = 7.4): -1.7333261
• Log P: 1.03472
• Molar Refractivity: 60.7953 cm^3
• Polarizability: 21.6785 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.87

Product Information

• Purity: 95%