4-{3-oxo-2-phenyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}butanoic acid

• ChemBase ID: 34931
• Molecular Formular: C17H16N2O4
• Molecular Mass: 312.31994
• Monoisotopic Mass: 312.111007
• SMILES: N1(C(=O)C(Oc2c1nccc2)c1ccccc1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1c2ncccc2OC(C1=O)c1ccccc1
• InChI: InChI=1S/C17H16N2O4/c20-14(21)9-5-11-19-16-13(8-4-10-18-16)23-15(17(19)22)12-6-2-1-3-7-12/h1-4,6-8,10,15H,5,9,11H2,(H,20,21)
• InChIKey: BOBQOIJTZCZWLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-oxo-2-phenyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}butanoic acid
• IUPAC Traditional name: 4-{3-oxo-2-phenyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}butanoic acid
• Synonyms: 4-(3-Oxo-2-phenyl-2,3-dihydro-4H-pyrido-[3,2-b][1,4]oxazin-4-yl)butanoic acid

Database IDs

• MDL Number: MFCD12027170
• PubChem SID: 160998238
• PubChem CID: 20887721

CALCULATED PROPERTIES

• Acid pKa: 3.7198155
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.114154175
• LogD (pH = 7.4): -1.3789356
• Log P: 1.7545886
• Molar Refractivity: 81.9945 cm^3
• Polarizability: 31.758919 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false