(6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetamido]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid trihydrate

• ChemBase ID: 157319
• Molecular Formular: C16H21N5O10S2
• Molecular Mass: 507.49544
• Monoisotopic Mass: 507.0729839
• SMILES: C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N/OCC(=O)O)/c2csc(n2)N)SC1)C(=O)O.O.O.O
• Canonical SMILES: C=CC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)NC(=O)/C(=N/OCC(=O)O)/c1csc(n1)N.O.O.O
• InChI: InChI=1S/C16H15N5O7S2.3H2O/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7;;;/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27);3*1H2/t10-,14-;;;/m1.../s1
• InChIKey: IPYWNMVPZOAFOQ-GTUXWKDDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetamido]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid trihydrate
• IUPAC Traditional name: suprax trihydrate
• Synonyms: Cefixime trihydrate; 头孢克肟 三水合物

Database IDs

• CAS Number: 125110-14-7
• MDL Number: MFCD03788802
• PubChem SID: 24851186; 162251456
• PubChem CID: 9578045

CALCULATED PROPERTIES

• Acid pKa: 3.4486887
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -4.517875
• LogD (pH = 7.4): -7.089293
• Log P: -1.5863124
• Molar Refractivity: 104.9118 cm^3
• Polarizability: 39.59456 Å^3
• Polar Surface Area: 184.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C16H15N5O7S2 · 3H2O

DETAILS

Sigma Aldrich - 18588

General description
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Other Notes
Determination of ytterbium in mineral probes (e.g. Zeolith-catalysts, Xenotime,...)1