1-(2H5)ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

• ChemBase ID: 174922
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(ccc2c(n1)n(cc(c2=O)C(=O)O)CC)C
• Canonical SMILES: CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2
• InChI: InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)
• InChIKey: MHWLWQUZZRMNGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₅)ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
• IUPAC Traditional name: 1-(^2H₅)ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• Synonyms: 1-(Ethyl-d5)-1,4-dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic Acid; 1,4-Dihydro-1-(ethyl-d5)-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic Acid; Betaxina-d5; Cybis-d5; Dixiben-d5; Eucistin-d5; NegGram-d5; Nelidix-d5; Win 18320-d5; Wintomylon-d5; Nalidixic Acid-d5

Database IDs

• PubChem SID: 164230832
• PubChem CID: 46782419

CALCULATED PROPERTIES

• Acid pKa: 5.950253
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0300463
• LogD (pH = 7.4): -0.25419375
• Log P: 1.0082526
• Molar Refractivity: 62.8245 cm^3
• Polarizability: 23.020918 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethanol; Methanol; Toluene
• Apperance: Crystalline Powder
• Melting Point: 229-230°C

DETAILS

Toronto Research Chemicals - N275602

Antibacterial.

REFERENCES

• Bourguignon, G.J., et al.: Antimicrob. Agents Chemother., 4, 479 (1973)
• Grubb, P.E., et al.: Anal. Profiles Drug Subs., 8, 371 (1973)
• Wright, H.T., et al.: Science, 213, 455 (1973)