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Molecule
Sodium Oxacillin Monohydrate
CAS: 7240-38-2 · C19H21N3NaO6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7240-38-2
- Molecular Formula
- C19H21N3NaO6S
- Molecular Mass
- 442.45 g/mol
Identifiers
CAS Registry Number
7240-38-2
SMILES
Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.O.[Na]
InChI Key
SNNRZFMTISMWEY-VICXVTCVSA-N
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
Names and Synonyms
- Sodium Oxacillin Monohydrate Synonym
- 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)- Synonym
- 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 Synonym
- 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)]- Synonym
- Sodium oxacillin monohydrate Synonym
- Stapenor sodium Synonym
- Oxacillin sodium hydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 442.45 g/mol | CAS Common Chemistry |
| 442.4490000000002 g/mol | RDKit | |
| 442.449 g/mol | RDKit | |
| 444.458 g/mol | chempirical lib | |
| 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 |
| 147.73 Ų | RDKit | |
| 146.09 Ų | chempirical lib | |
| LogP | 1.2646199999999999 | RDKit |
| 1.2646 | RDKit | |
| Molar Refractivity | 112.72540000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| Exact Mass | 442.104875672 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
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| 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 = 442.45 g/mol. Edit any field — others recompute live.
