1-(2-methoxyethyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid

• ChemBase ID: 259878
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: c1(cn(c(=O)cc1)CCOC)C(=O)O
• Canonical SMILES: COCCn1cc(ccc1=O)C(=O)O
• InChI: InChI=1S/C9H11NO4/c1-14-5-4-10-6-7(9(12)13)2-3-8(10)11/h2-3,6H,4-5H2,1H3,(H,12,13)
• InChIKey: RUGPECRKGZFPPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-methoxyethyl)-6-oxopyridine-3-carboxylic acid
• Synonyms: 1-(2-methoxyethyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD11118470
• PubChem SID: 164315788
• PubChem CID: 29045651

CALCULATED PROPERTIES

• Acid pKa: 3.5911636
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2752645
• LogD (pH = 7.4): -3.7174864
• Log P: -0.37138367
• Molar Refractivity: 49.9847 cm^3
• Polarizability: 18.608616 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 0.046

Product Information

• Purity: 95%