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

• ChemBase ID: 235433
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: N1(c2c(NC(=O)C1C)cc(C(=O)O)cc2)C
• Canonical SMILES: O=C1Nc2cc(ccc2N(C1C)C)C(=O)O
• InChI: InChI=1S/C11H12N2O3/c1-6-10(14)12-8-5-7(11(15)16)3-4-9(8)13(6)2/h3-6H,1-2H3,(H,12,14)(H,15,16)
• InChIKey: VKXLCBOIMMOFDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16828710
• PubChem SID: 164291343
• PubChem CID: 62639800

CALCULATED PROPERTIES

• Acid pKa: 4.5500603
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25168872
• LogD (pH = 7.4): -1.521395
• Log P: 1.2466762
• Molar Refractivity: 60.5406 cm^3
• Polarizability: 21.678476 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): 1.86

Product Information

• Purity: 95%