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Molecule
Oxacillin Sodium
CAS: 1173-88-2 · C19H19N3NaO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1173-88-2
- Molecular Formula
- C19H19N3NaO5S
- Molecular Mass
- 424.43 g/mol
Identifiers
CAS Registry Number
1173-88-2
SMILES
Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.[Na]
InChI Key
HASPTBGYIXWQJO-SLINCCQESA-N
InChI
InChI=1S/C19H19N3O5S.Na/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);/t13-,14+,17-;/m1./s1
Names and Synonyms
- Oxacillin Sodium Common Name
- 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 (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 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, [2S-(2α,5α,6β)]- 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, (2S,5R,6R)- Synonym
- Sodium (5-methyl-3-phenyl-2-isoxazoline-4-carboxamido)penicillanate Synonym
- 5-Methyl-3-phenyl-4-isoxazolyl penicillin sodium salt Synonym
- Oxacillin sodium Synonym
- Sodium 5-methyl-3-phenyl-4-isoxazolyl penicillin Synonym
- Oxacillin sodium salt Synonym
- Sodium [(3-phenyl-5-methyl-4-isoxazolyl)carbonyl]penicillin Synonym
- Prostaphlin Synonym
- SQ 16423 Synonym
- BRL 1400 Synonym
- Penicillin P 12 Synonym
- P 12 Synonym
- Cryptocillin Synonym
- Bristopen Synonym
- Sodium oxacillin Synonym
- Stapenor Synonym
- Staphcillin V Synonym
- Monosodium oxacillin Synonym
- Bactocil sodium Synonym
- Bactocill Synonym
- Oxabel Synonym
- Micropenin Synonym
- Penstaphocid Synonym
- Penstapho Synonym
- NSC 527712 Synonym
- Bactocil Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.43 g/mol | CAS Common Chemistry |
| 424.43400000000014 g/mol | RDKit | |
| 424.434 g/mol | RDKit | |
| 426.443 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 | CAS Common Chemistry |
| InChI | InChI=1S/C19H19N3O5S.Na/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);/t13-,14+,17-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HASPTBGYIXWQJO-SLINCCQESA-N | CAS Common Chemistry |
| Melting Point | 188 °C (decomp) | CAS Common Chemistry |
| Name | Oxacillin sodium | CAS Common Chemistry |
| Heavy Atom Count | 29 | 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 | 2.08932 | RDKit |
| 2.0893 | RDKit | |
| Molar Refractivity | 109.11160000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| Exact Mass | 424.094310988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 424.43 g/mol. Edit any field — others recompute live.
