2-oxo-1H,2H,3H-pyrido[2,3-b][1,4]oxazine-7-carboxylic acid

• ChemBase ID: 236544
• Molecular Formular: C8H6N2O4
• Molecular Mass: 194.14424
• Monoisotopic Mass: 194.03275668
• SMILES: c1(C(=O)O)cc2NC(=O)COc2nc1
• Canonical SMILES: O=C1COc2c(N1)cc(cn2)C(=O)O
• InChI: InChI=1S/C8H6N2O4/c11-6-3-14-7-5(10-6)1-4(2-9-7)8(12)13/h1-2H,3H2,(H,10,11)(H,12,13)
• InChIKey: HPXKNLCQHHPJFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1H,2H,3H-pyrido[2,3-b][1,4]oxazine-7-carboxylic acid
• IUPAC Traditional name: 2-oxo-1H,3H-pyrido[2,3-b][1,4]oxazine-7-carboxylic acid
• Synonyms: 2-oxo-1H,2H,3H-pyrido[2,3-b][1,4]oxazine-7-carboxylic acid

Database IDs

• MDL Number: MFCD18260632
• PubChem SID: 164292454
• PubChem CID: 21873618

CALCULATED PROPERTIES

• Acid pKa: 3.7489147
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9633847
• LogD (pH = 7.4): -3.4966185
• Log P: -0.21101806
• Molar Refractivity: 46.2379 cm^3
• Polarizability: 16.786703 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 319 - 321°C
• Hydrophobicity(logP): 0.71

Product Information

• Purity: 95%