sodium 1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate hydrate

• ChemBase ID: 137741
• Molecular Formular: C12H13N2NaO4
• Molecular Mass: 272.23239
• Monoisotopic Mass: 272.07730119
• SMILES: CCn1cc(c(=O)c2c1nc(cc2)C)C(=O)[O-].O.[Na+]
• Canonical SMILES: CCn1cc(C(=O)[O-])c(=O)c2c1nc(C)cc2.O.[Na+]
• InChI: InChI=1S/C12H12N2O3.Na.H2O/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);;1H2/q;+1;/p-1
• InChIKey: OWEXQJSSKQXXSX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate hydrate
• IUPAC Traditional name: sodium hydrate nalidixate
• Synonyms: 1,4-Dihydro-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid sodium salt; Nalidixic acid sodium salt hydrate

Database IDs

• CAS Number: 15769-77-4
• EC Number: 222-159-7
• MDL Number: MFCD00150870
• PubChem SID: 24857249; 162232002
• PubChem CID: 23675318

CALCULATED PROPERTIES

• Polarizability: 22.908102 Å^3
• Polar Surface Area: 73.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 5.950253
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0300463
• LogD (pH = 7.4): -0.25419375
• Log P: 1.0082526
• Molar Refractivity: 73.6616 cm^3

PROPERTIES

Safety Information

• RTECS: QN2885500
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 42/43
• Safety Statements: 22-36/37-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H317-H334
• GHS Precautionary statements: P261-P280-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Impurities: ≤1% ethyl alcohol
• Empirical Formula (Hill Notation): C12H11N2NaO3 · xH2O

DETAILS

Sigma Aldrich - 286745

Other Notes
Contains acetone