3-phenyl-1,2-dihydroquinoxaline-2-carboxylic acid

• ChemBase ID: 56236
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: c1ccc2c(c1)NC(C(=N2)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1Nc2ccccc2N=C1c1ccccc1
• InChI: InChI=1S/C15H12N2O2/c18-15(19)14-13(10-6-2-1-3-7-10)16-11-8-4-5-9-12(11)17-14/h1-9,14,17H,(H,18,19)
• InChIKey: LJTFKOZBLSDENF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1,2-dihydroquinoxaline-2-carboxylic acid
• IUPAC Traditional name: 3-phenyl-1,2-dihydroquinoxaline-2-carboxylic acid
• Synonyms: 3-Phenyl-1,2-dihydroquinoxaline-2-carboxylic acid

Database IDs

• MDL Number: MFCD12197730
• PubChem SID: 162060999
• PubChem CID: 46779189

CALCULATED PROPERTIES

• Acid pKa: 3.8083844
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1550443
• LogD (pH = 7.4): -0.403027
• Log P: 2.7462964
• Molar Refractivity: 74.8212 cm^3
• Polarizability: 27.061087 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false