ethyl 2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate

• ChemBase ID: 16208
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1cnc2c(c1)cc(c(=O)[nH]2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2cccnc2[nH]c1=O
• InChI: InChI=1S/C11H10N2O3/c1-2-16-11(15)8-6-7-4-3-5-12-9(7)13-10(8)14/h3-6H,2H2,1H3,(H,12,13,14)
• InChIKey: PIHWQJBFCRABCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate
• Synonyms: 2-Oxo-1,2-dihydro-[1,8]naphthyridine-3-carboxylic acid ethyl ester; ethyl 2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate; 1,2-Dihydro-3-(ethoxycarbonyl)-2-oxo-1,8-naphthyridine; Ethyl 1,2-dihydro-2-oxo-1,8-naphthyridine-3-carboxylate 95+%; 2-Oxo-1,2-dihydro-[1,8]naphthyridine-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 5174-90-3
• MDL Number: MFCD06659016
• PubChem SID: 160979515
• PubChem CID: 11564777

CALCULATED PROPERTIES

• Acid pKa: 11.532283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.289947
• LogD (pH = 7.4): 1.2970829
• Log P: 1.2972059
• Molar Refractivity: 59.0278 cm^3
• Polarizability: 21.585602 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216 °C; 214.8-215.0°C; 214-216°C
• Partition Coefficient: 1.136

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C11H10N2O3

DETAILS

Sigma Aldrich - ADE000832

Other Notes
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