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Tazobactam Sodium
CAS: 89785-84-2 | C10H12N4NaO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89785-84-2
Molecular Formula:
C10H12N4NaO5S
Molecular Mass:
323.29 g/mol
Names and Synonyms:
Tazobactam Sodium
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-methyl-7-oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-, 4,4-dioxide, sodium salt (1:1), (2S,3S,5R)-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-methyl-7-oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-, 4,4-dioxide, sodium salt, [2S-(2α,3β,5α)]-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-methyl-7-oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-, 4,4-dioxide, sodium salt, (2S,3S,5R)-
1H-1,2,3-Triazole, 4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid deriv.
YTR 830
CL 307579
Tazobactam sodium
Identifiers:
SMILES:
C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O.[Na]
InChI:
InChI=1S/C10H12N4O5S.Na/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19;/h2-3,7-8H,4-5H2,1H3,(H,16,17);/t7-,8+,10+;/m1./s1
Key Properties
Melting Point
>170 °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 | 323.29 g/mol | CAS Common Chemistry |
| 323.286 g/mol | RDKit | |
| 323.04260976399996 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C1N2C(=O)CC2S(=O)(=O)C1(C)CN3N=NC=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N4O5S.Na/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19;/h2-3,7-8H,4-5H2,1H3,(H,16,17);/t7-,8+,10+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZUNWFYFXHGWFRA-QVUDESDKSA-N | CAS Common Chemistry |
| Melting Point | >170 °C (decomp) | CAS Common Chemistry |
| Name | Tazobactam sodium | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 122.45999999999998 Ų | RDKit |
| LogP | -1.9039999999999975 | RDKit |
| Molar Refractivity | 69.77560000000003 | RDKit |
