disodium 7-[2-carboxylato-2-(4-hydroxyphenyl)acetamido]-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

• ChemBase ID: 130773
• Molecular Formular: C20H18N6Na2O9S
• Molecular Mass: 564.43626
• Monoisotopic Mass: 564.06513575
• SMILES: Cn1c(nnn1)SCC1=C(N2C(C(C2=O)(NC(=O)C(c2ccc(cc2)O)C(=O)[O-])OC)OC1)C(=O)[O-].[Na+].[Na+]
• Canonical SMILES: COC1(NC(=O)C(c2ccc(cc2)O)C(=O)[O-])C(=O)N2C1OCC(=C2C(=O)[O-])CSc1nnnn1C.[Na+].[Na+]
• InChI: InChI=1S/C20H20N6O9S.2Na/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9;;/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32);;/q;2*+1/p-2
• InChIKey: GRIXGZQULWMCLU-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 7-[2-carboxylato-2-(4-hydroxyphenyl)acetamido]-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• IUPAC Traditional name: disodium 7-[2-carboxylato-2-(4-hydroxyphenyl)acetamido]-7-methoxy-3-{[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• Synonyms: Moxalactam sodium salt; 拉氧头孢 钠盐

Database IDs

• CAS Number: 64953-12-4
• EC Number: 265-288-4
• MDL Number: MFCD03427565
• PubChem SID: 24897229; 162225051
• PubChem CID: 47500

CALCULATED PROPERTIES

• Acid pKa: 2.920229
• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): -4.256628
• LogD (pH = 7.4): -6.684071
• Log P: 0.17177607
• Molar Refractivity: 155.3783 cm^3
• Polarizability: 45.876606 Å^3
• Polar Surface Area: 211.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL, clear, faintly yellow

Safety Information

• RTECS: RN6824000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 42/43
• Safety Statements: 22-36/37-45
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H334
• GHS Precautionary statements: P261-P280-P342 + P311
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard, for drug analysis
• Impurities: ≤3% water
• Empirical Formula (Hill Notation): C20H18N6Na2O9S

DETAILS

Sigma Aldrich - 69962

Other Notes
Plating media additive for the quantitative detection of Listeria monocytogenes in foods1