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Molecule
Cefuroxime Axetil
CAS: 64544-07-6 · C20H22N4O10S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 64544-07-6
- Molecular Formula
- C20H22N4O10S
- Molecular Mass
- 510.48 g/mol
Identifiers
CAS Registry Number
64544-07-6
SMILES
CO/N=C(C(O)=N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(=N)O)CS[C@H]12)c1ccco1
InChI Key
KEJCWVGMRLCZQQ-YJBYXUATSA-N
InChI
InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/b23-13-/t10?,14-,18-/m1/s1
Names and Synonyms
- Cefuroxime Axetil Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-(2-furanyl)-2-(methoxyimino)acetyl]amino]-8-oxo-, 1-(acetyloxy)ethyl ester, (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(aminocarbonyl)oxy]methyl]-7-[[2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, 1-(acetyloxy)ethyl ester, [6R-[6α,7β(Z)]]- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, 1-(acetyloxy)ethyl ester, (6R,7R)- Synonym
- Cefuroxime axetil Synonym
- Ceftin Synonym
- Elobact Synonym
- Cefuroxime 1-acetoxyethyl ester Synonym
- Zinnat Synonym
- Cefurax Synonym
- Oraxim Synonym
- CCI 15641 Synonym
- Cefazine Synonym
- Zinat Synonym
- Bioracef Synonym
- Cefaks Synonym
- Altacef Synonym
- Forcef Synonym
- Bioxime Synonym
- Xorimax Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 510.48 g/mol | CAS Common Chemistry |
| 510.4810000000002 g/mol | RDKit | |
| 510.481 g/mol | RDKit | |
| 541.397 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC1=C(C(=O)OC(OC(=O)C)C)N2C(=O)C(NC(=O)C(=NOC)C=3OC=CC3)C2SC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/b23-13-/t10?,14-,18-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KEJCWVGMRLCZQQ-YJBYXUATSA-N | CAS Common Chemistry |
| Melting Point | 175-180 °C | CAS Common Chemistry |
| Name | Cefuroxime axetil | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 193.53999999999996 Ų | RDKit |
| 193.54 Ų | RDKit | |
| 193.62 Ų | chempirical lib | |
| LogP | 1.0860700000000005 | RDKit |
| 1.0861 | RDKit | |
| Molar Refractivity | 119.85130000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 510.1056639039999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 510.48 g/mol. Edit any field — others recompute live.
