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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
Names and Synonyms:
Oxacillin Sodium
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)-
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
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)]-
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)-
Sodium (5-methyl-3-phenyl-2-isoxazoline-4-carboxamido)penicillanate
5-Methyl-3-phenyl-4-isoxazolyl penicillin sodium salt
Oxacillin sodium
Sodium 5-methyl-3-phenyl-4-isoxazolyl penicillin
Oxacillin sodium salt
Sodium [(3-phenyl-5-methyl-4-isoxazolyl)carbonyl]penicillin
Prostaphlin
SQ 16423
BRL 1400
Penicillin P 12
P 12
Cryptocillin
Bristopen
Sodium oxacillin
Stapenor
Staphcillin V
Monosodium oxacillin
Bactocil sodium
Bactocill
Oxabel
Micropenin
Penstaphocid
Penstapho
NSC 527712
Bactocil
Identifiers:
SMILES:
Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.[Na]
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
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 | 424.43 g/mol | CAS Common Chemistry |
| 424.43400000000014 g/mol | RDKit | |
| 424.094310988 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 109.11160000000005 | RDKit |
