methyl 6-(3-hydroxypropyl)-2-methyl-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carboxylate

• ChemBase ID: 223993
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: c12c(=O)n(ccc1nc(c(c2)C(=O)OC)C)CCCO
• Canonical SMILES: OCCCn1ccc2c(c1=O)cc(c(n2)C)C(=O)OC
• InChI: InChI=1S/C14H16N2O4/c1-9-10(14(19)20-2)8-11-12(15-9)4-6-16(13(11)18)5-3-7-17/h4,6,8,17H,3,5,7H2,1-2H3
• InChIKey: GDNSFMAJSFBRLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(3-hydroxypropyl)-2-methyl-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(3-hydroxypropyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate

Database IDs

• PubChem SID: 164279903
• PubChem CID: 43864517

CALCULATED PROPERTIES

• Acid pKa: 15.9318075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06799
• LogD (pH = 7.4): 0.068591654
• Log P: 0.068599336
• Molar Refractivity: 73.503 cm^3
• Polarizability: 27.445545 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds