Back to Search
Cefotaxime Sodium
CAS: 64485-93-4 | C16H17N5NaO7S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 64485-93-4
- Molecular Formula
- C16H17N5NaO7S2
- Molecular Mass
- 478.46 g/mol
Identifiers
CAS Registry Number
64485-93-4
SMILES
CO/N=C(C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1.[Na]
InChI Key
UWNYOXHAYFLGIE-JUZDKLSSSA-N
InChI
InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/b20-9-;/t10-,14-;/m1./s1
Names and Synonyms
- Cefotaxime Sodium Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-8-oxo-, sodium salt (1:1), (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-8-oxo-, monosodium salt, [6R-[6α,7β(Z)]]- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-8-oxo-, monosodium salt, (6R,7R)- Synonym
- HR 756 Synonym
- RU 24756 Synonym
- Cefotaxime sodium salt Synonym
- Cefotaxime sodium Synonym
- (+)-Cefotaxime sodium salt Synonym
- Tolycar Synonym
- Sodium cefotaxime Synonym
- Chemcef Synonym
- Pretor Synonym
- Cefotax Synonym
- Oritaxim Synonym
- Biotax Synonym
- Cefantral Synonym
- Novatax Synonym
- Cefomerc Synonym
- Sefagen Synonym
- Clafora Synonym
- Baxim Synonym
- Biolog Synonym
- Bioxim Synonym
- CefSo Synonym
- Cefacron Synonym
- Cefcan Synonym
- Cefomed Synonym
- Cefomerk Synonym
- Cefon Synonym
- Cefotam Synonym
- Cefoxim Synonym
- Ceftim Synonym
- Ceftop Synonym
- Ceftoringe Synonym
- Cefronate Synonym
- Calcef Synonym
- Claftax Synonym
- Clavox Synonym
- Califrid Synonym
- Eaxiron Synonym
- Elkotak Synonym
- Epotazime Synonym
- Evotaxime Synonym
- Excef Synonym
- Forax Synonym
- Fortax Synonym
- Zafixime Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 478.46 g/mol | CAS Common Chemistry |
| 478.4640000000001 g/mol | RDKit | |
| 478.464 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C1=C(COC(=O)C)CSC2N1C(=O)C2NC(=O)C(=NOC)C=3N=C(SC3)N | CAS Common Chemistry |
| InChI | InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/b20-9-;/t10-,14-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UWNYOXHAYFLGIE-JUZDKLSSSA-N | CAS Common Chemistry |
| Name | Cefotaxime sodium | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 177.73 Ų | RDKit |
| 187.16 Ų | chempirical lib | |
| LogP | -0.33262999999999837 | RDKit |
| -0.3326 | RDKit | |
| Molar Refractivity | 112.06300000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| Exact Mass | 478.04670916400005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
