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Molecule
Cephapirin Sodium
CAS: 24356-60-3 · C17H17N3NaO6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24356-60-3
- Molecular Formula
- C17H17N3NaO6S2
- Molecular Mass
- 446.46 g/mol
Identifiers
CAS Registry Number
24356-60-3
SMILES
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CSc3ccncc3)[C@H]2SC1.[Na]
InChI Key
FKAFVHOJYJGQLK-OALZAMAHSA-N
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
Names and Synonyms
- Cephapirin Sodium Synonym
- 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)- Synonym
- 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 Synonym
- 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)- Synonym
- 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)- Synonym
- Cephapirin sodium Synonym
- Sodium cephapirin Synonym
- BLP 1322 Synonym
- 7-[α-(4-Pyridylthio)acetamido]cephalosporanic acid sodium salt Synonym
- Cefadyl Synonym
- Cephatrexil Synonym
- Cefatrexyl Synonym
- Cefaprin sodium Synonym
- Cefaloject Synonym
- Sodium cefapirin Synonym
- Cefapirin sodium Synonym
- Cefa-Lak Synonym
- Today Synonym
- Brisfirina Synonym
- Ambrocef Synonym
- Cef-Lak Synonym
- Piricef Synonym
- Bristocef Synonym
- NSC 179171 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 446.46 g/mol | CAS Common Chemistry |
| 446.4620000000001 g/mol | RDKit | |
| 446.462 g/mol | RDKit | |
| 449.349 g/mol | chempirical lib | |
| 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 |
| 0.9349 | RDKit | |
| Molar Refractivity | 108.95360000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3529 | RDKit |
| Exact Mass | 446.0456465440001 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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140
120
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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.
External Resources
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MW = 446.46 g/mol. Edit any field — others recompute live.
