4-oxo-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinoxaline-7-carboxylic acid

• ChemBase ID: 120250
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: N12c3c(NC(=O)C1CCC2)cc(C(=O)O)cc3
• Canonical SMILES: O=C1Nc2cc(ccc2N2C1CCC2)C(=O)O
• InChI: InChI=1S/C12H12N2O3/c15-11-10-2-1-5-14(10)9-4-3-7(12(16)17)6-8(9)13-11/h3-4,6,10H,1-2,5H2,(H,13,15)(H,16,17)
• InChIKey: ILCIRRSQEUVMSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinoxaline-7-carboxylic acid
• IUPAC Traditional name: 4-oxo-1H,2H,3H,3aH,5H-pyrrolo[1,2-a]quinoxaline-7-carboxylic acid
• Synonyms: 4-oxo-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline-7-carboxylic acid

Database IDs

• MDL Number: MFCD04124142
• PubChem SID: 162214603
• PubChem CID: 2766152

CALCULATED PROPERTIES

• Acid pKa: 4.545676
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2967461
• LogD (pH = 7.4): -1.4760219
• Log P: 1.2956657
• Molar Refractivity: 63.333 cm^3
• Polarizability: 22.79461 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 1.695

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds