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Sodium Oxacillin Monohydrate
CAS: 7240-38-2 | C19H21N3NaO6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7240-38-2
Molecular Formula:
C19H21N3NaO6S
Molecular Mass:
442.45 g/mol
Names and Synonyms:
Sodium Oxacillin Monohydrate
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-6-[[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]amino]-7-oxo-, sodium salt, hydrate (1:1:1), (2S,5R,6R)-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-6-(5-methyl-3-phenyl-4-isoxazolecarboxamido)-7-oxo-, monosodium salt, monohydrate
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-6-[[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]amino]-7-oxo-, monosodium salt, monohydrate, [2S-(2α,5α,6β)]-
Sodium oxacillin monohydrate
Stapenor sodium
Oxacillin sodium hydrate
Identifiers:
SMILES:
Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.O.[Na]
InChI:
InChI=1S/C19H19N3O5S.Na.H2O/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22;;/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26);;1H2/t13-,14+,17-;;/m1../s1
Key Properties
Melting Point
188 °C (decomp)
CAS Common Chemistry
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 | 442.45 g/mol | CAS Common Chemistry |
| 442.4490000000002 g/mol | RDKit | |
| 442.104875672 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C1N2C(=O)C(NC(=O)C=3C(=NOC3C)C=4C=CC=CC4)C2SC1(C)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C19H19N3O5S.Na.H2O/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22;;/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26);;1H2/t13-,14+,17-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SNNRZFMTISMWEY-VICXVTCVSA-N | CAS Common Chemistry |
| Melting Point | 188 °C (decomp) | CAS Common Chemistry |
| Name | Sodium oxacillin monohydrate | 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 | 147.73000000000002 Ų | RDKit |
| LogP | 1.2646199999999999 | RDKit |
| Molar Refractivity | 112.72540000000005 | RDKit |
