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Cephapirin Sodium
CAS: 24356-60-3 | C17H17N3NaO6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24356-60-3
Molecular Formula:
C17H17N3NaO6S2
Molecular Mass:
446.46 g/mol
Names and Synonyms:
Cephapirin Sodium
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-8-oxo-7-[[2-(4-pyridinylthio)acetyl]amino]-, sodium salt (1:1), (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-(hydroxymethyl)-8-oxo-7-[2-(4-pyridylthio)acetamido]-, acetate (ester), monosodium salt
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-8-oxo-7-[[(4-pyridinylthio)acetyl]amino]-, monosodium salt, (6R-trans)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-8-oxo-7-[[(4-pyridinylthio)acetyl]amino]-, monosodium salt, (6R,7R)-
Cephapirin sodium
Sodium cephapirin
BLP 1322
7-[α-(4-Pyridylthio)acetamido]cephalosporanic acid sodium salt
Cefadyl
Cephatrexil
Cefatrexyl
Cefaprin sodium
Cefaloject
Sodium cefapirin
Cefapirin sodium
Cefa-Lak
Today
Brisfirina
Ambrocef
Cef-Lak
Piricef
Bristocef
NSC 179171
Identifiers:
SMILES:
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CSc3ccncc3)[C@H]2SC1.[Na]
InChI:
InChI=1S/C17H17N3O6S2.Na/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11;/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25);/t13-,16-;/m1./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 446.46 g/mol | CAS Common Chemistry |
| 446.4620000000001 g/mol | RDKit | |
| 446.0456465440001 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C1=C(COC(=O)C)CSC2N1C(=O)C2NC(=O)CSC=3C=CN=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H17N3O6S2.Na/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11;/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25);/t13-,16-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FKAFVHOJYJGQLK-OALZAMAHSA-N | CAS Common Chemistry |
| Name | Cephapirin sodium | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 129.39 Ų | RDKit |
| LogP | 0.9348999999999998 | RDKit |
| Molar Refractivity | 108.95360000000002 | RDKit |
