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Molecule
Sodium Cloxacillin Monohydrate
CAS: 7081-44-9 · C19H20ClN3NaO6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7081-44-9
- Molecular Formula
- C19H20ClN3NaO6S
- Molecular Mass
- 476.89 g/mol
Identifiers
CAS Registry Number
7081-44-9
SMILES
Cc1onc(-c2ccccc2Cl)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.O.[Na]
InChI Key
KNNWTOJBVOKDPC-VICXVTCVSA-N
InChI
InChI=1S/C19H18ClN3O5S.Na.H2O/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);;1H2/t13-,14+,17-;;/m1../s1
Names and Synonyms
- Sodium Cloxacillin Monohydrate 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-, monosodium salt, monohydrate, [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, monohydrate, (2S,5R,6R)- Synonym
- 3-(o-Chlorophenyl)-5-methyl-4-isoxazolyl penicillin sodium salt monohydrate Synonym
- Sodium 6-[3-(o-Chlorophenyl)-5-methyl-4-isoxazolecarboxamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate Synonym
- Sodium cloxacillin monohydrate Synonym
- Cloxacillin sodium hydrate 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-, sodium salt, hydrate (1:1:1), (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, monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 476.89 g/mol | CAS Common Chemistry |
| 476.89400000000023 g/mol | RDKit | |
| 476.894 g/mol | RDKit | |
| 478.9 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.O | CAS Common Chemistry |
| InChI | InChI=1S/C19H18ClN3O5S.Na.H2O/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);;1H2/t13-,14+,17-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KNNWTOJBVOKDPC-VICXVTCVSA-N | CAS Common Chemistry |
| Melting Point | 170 °C (decomp) | CAS Common Chemistry |
| Name | Sodium cloxacillin monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 147.73000000000002 Ų | RDKit |
| 147.73 Ų | RDKit | |
| 146.09 Ų | chempirical lib | |
| LogP | 1.9180200000000003 | RDKit |
| 1.918 | RDKit | |
| Molar Refractivity | 117.73540000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| Exact Mass | 476.0659033199999 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
160
140
120
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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.
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MW = 476.89 g/mol. Edit any field — others recompute live.
