1-ethyl-7-methyl-4-oxo-1,2,3,4-tetrahydro-1,8-naphthyridine-3-carboxylic acid

• ChemBase ID: 105446
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: CCN1CC(C(=O)O)C(=O)c2ccc(C)nc12
• Canonical SMILES: CCN1CC(C(=O)O)C(=O)c2c1nc(C)cc2
• InChI: InChI=1S/C12H14N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-5,9H,3,6H2,1-2H3,(H,16,17)
• InChIKey: BTWKIULTHOSUDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-7-methyl-4-oxo-1,2,3,4-tetrahydro-1,8-naphthyridine-3-carboxylic acid
• IUPAC Traditional name: 1-ethyl-7-methyl-4-oxo-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid
• Synonyms: 1-Ethyl-1,4-dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid; 1,4-Dihydro-1-ethyl-7-methyl-1,8-naphthyridin-4-one-3-carboxylic acid; NALIDIXIC ACID FREE ACID

Database IDs

• CAS Number: 389-08-2
• EC Number: 206-864-7
• PubChem SID: 162092661
• PubChem CID: 15604105

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.681286
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8615412
• LogD (pH = 7.4): -1.964358
• Log P: -0.7829832
• Molar Refractivity: 62.8181 cm^3
• Polarizability: 23.272173 Å^3
• Polar Surface Area: 70.5 Å^2

PROPERTIES

Physical Property

• Melting Point: 227-229°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: QN2885000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• Risk Statements: R:36/37/38-40
• Safety Statements: S:20-25-26-37/39

DETAILS

MP Biomedicals - 02190246

Free Acid Crystalline DNA Polymerase Inhibitor.