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CAS No.: | 57943-81-4 |
---|---|
Name: | sodium [2R-(2alpha,3Z,5alpha)]-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate |
Molecular Structure: | |
Formula: | C8H8NNaO5 |
Molecular Weight: | 221.145 |
Synonyms: | EINECS 261-032-0;Clavulanic acid sodium salt;C9H11NO4.Na;Clavulanate sodium; |
Hazard Symbols: | |
Safety: | Moderately toxic by intraperitoneal route. Mildly toxic by subcutaneous route. When heated to decomposition it emits toxic fumes of NOx and Na2O. |
PSA: | 89.90000 |
LogP: | -2.49240 |
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Molecule structure of Clavulanic acid sodium salt (CAS NO.57943-81-4):
IUPAC Name: Sodium (2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
Molecular Weight: 221.14259 g/mol
Molecular Formula: C8H8NNaO5
Boiling Point: 545.8 °C at 760 mmHg
Flash Point: 283.9 °C
Enthalpy of Vaporization: 94.82 kJ/mol
Vapour Pressure: 3.45E-14 mmHg at 25 °C
H-Bond Donor: 1
H-Bond Acceptor: 5
Rotatable Bond Count: 2
Tautomer Count: 2
Exact Mass: 221.030017
MonoIsotopic Mass: 221.030017
Topological Polar Surface Area: 89.9
Heavy Atom Count: 15
Complexity: 329
Defined Atom StereoCenter Count: 2
Defined Bond StereoCenter Count: 1
Canonical SMILES: C1C2N(C1=O)C(C(=CCO)O2)C(=O)[O-].[Na+]
Isomeric SMILES: C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)[O-].[Na+]
InChI: InChI=1S/C8H9NO5.Na/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4;/h1,6-7,10H,2-3H2,(H,12,13);/q;+1/p-1/b4-1-;/t6-,7-;/m1./s1
InChIKey: WOGMLDNCNBLDCA-JSYANWSFSA-M
Classification Code of Clavulanic acid sodium salt (CAS NO.57943-81-4): Drug / Therapeutic Agent; Natural Product
1. | scu-mus LD50:4500 mg/kg | JANTAJ Journal of Antibiotics. 30 (1977),77-27. | ||
2. | ipr-mus LD50:4000 mg/kg | JANTAJ Journal of Antibiotics. 30 (1977),77-27. |
Moderately toxic by intraperitoneal route. Mildly toxic by subcutaneous route. When heated to decomposition it emits toxic fumes of NOx and Na2O.
Clavulanic acid sodium salt (CAS NO.57943-81-4) is also named as Antibiotic MM 14151 sodium salt ; BRL 14151 ;
EINECS 261-032-0 ; 4-Oxa-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3-(2-hydroxyethylidine)-7-oxo-, sodium salt, (2R-(2-alpha,3Z,5-alpha))- ; Sodium (2R-(2alpha,3Z,5alpha))-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo(3.2.0)heptane-2-carboxylate .