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Molecule
Cloxacillin Sodium
CAS: 642-78-4 · C19H18ClN3NaO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 642-78-4
- Molecular Formula
- C19H18ClN3NaO5S
- Molecular Mass
- 458.88 g/mol
Identifiers
CAS Registry Number
642-78-4
SMILES
Cc1onc(-c2ccccc2Cl)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.[Na]
InChI Key
JBJAWVZHLGPBJA-SLINCCQESA-N
InChI
InChI=1S/C19H18ClN3O5S.Na/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);/t13-,14+,17-;/m1./s1
Names and Synonyms
- Cloxacillin Sodium Common Name
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-, sodium salt (1:1), (2S,5R,6R)- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[3-(o-chlorophenyl)-5-methyl-4-isoxazolecarboxamido]-3,3-dimethyl-7-oxo-, monosodium salt Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-, monosodium salt, [2S-(2α,5α,6β)]- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-, monosodium salt, (2S,5R,6R)- Synonym
- BRL 1621 sodium salt Synonym
- Cloxacillin sodium Synonym
- Orbenin sodium Synonym
- Sodium cloxacillin Synonym
- Sodium orbenin Synonym
- Tegopen Synonym
- Sodium 3-(O-chlorophenyl)-5-methyl-4-isoxazolylpenicillin Synonym
- Orbenin Synonym
- 3-(o-Chlorophenyl)-5-methyl-4-isoxazolylpenicillin sodium salt Synonym
- Sodium syntarpen Synonym
- Cloxacillin sodium salt Synonym
- Ankerbin Synonym
- Austrastaph Synonym
- Prevencilina P Synonym
- Prostaphilin A Synonym
- Prostaphlin A Synonym
- Cloxapen Synonym
- Ekvacillin Synonym
- Staphybiotic Synonym
- Gelstaph Synonym
- Monosodium cloxacillin Synonym
- Syntarpen sodium salt Synonym
- Klox Synonym
- Neoclox Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 458.88 g/mol | CAS Common Chemistry |
| 458.8790000000002 g/mol | RDKit | |
| 458.879 g/mol | RDKit | |
| 460.885 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C1N2C(=O)C(NC(=O)C=3C(=NOC3C)C=4C=CC=CC4Cl)C2SC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H18ClN3O5S.Na/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);/t13-,14+,17-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JBJAWVZHLGPBJA-SLINCCQESA-N | CAS Common Chemistry |
| Name | Cloxacillin sodium | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 116.23 Ų | RDKit |
| LogP | 2.7427200000000003 | RDKit |
| 2.7427 | RDKit | |
| 2.99 | chempirical lib | |
| Molar Refractivity | 114.12160000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| Exact Mass | 458.05533863599993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 458.88 g/mol. Edit any field — others recompute live.
