1-{[(5-methyl-1,2-oxazol-3-yl)carbamoyl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid

• ChemBase ID: 38236
• Molecular Formular: C12H11N3O5
• Molecular Mass: 277.23284
• Monoisotopic Mass: 277.06987047
• SMILES: c1(cn(c(=O)cc1)CC(=O)Nc1noc(c1)C)C(=O)O
• Canonical SMILES: O=C(Cn1cc(ccc1=O)C(=O)O)Nc1noc(c1)C
• InChI: InChI=1S/C12H11N3O5/c1-7-4-9(14-20-7)13-10(16)6-15-5-8(12(18)19)2-3-11(15)17/h2-5H,6H2,1H3,(H,18,19)(H,13,14,16)
• InChIKey: VRLYSMTVYYDVMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(5-methyl-1,2-oxazol-3-yl)carbamoyl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-{[(5-methyl-1,2-oxazol-3-yl)carbamoyl]methyl}-6-oxopyridine-3-carboxylic acid
• Synonyms: 1-[(5-Methyl-isoxazol-3-ylcarbamoyl)-methyl]-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD12028506
• PubChem SID: 161001543
• PubChem CID: 46737108

CALCULATED PROPERTIES

• Acid pKa: 2.6051707
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0587044
• LogD (pH = 7.4): -3.7602024
• Log P: -0.2535587
• Molar Refractivity: 70.2083 cm^3
• Polarizability: 24.742907 Å^3
• Polar Surface Area: 112.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false