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Brobactam Sodium Salt

CAT: 0572-TRC-B677850-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B677850-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
73335-78-1
Synonyms
(2S,5R,6R)-6-Bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid Sodium Salt; Sulbactam EP Impurity D Sodium Salt; [2S-(2α,5α,6β)]-6-Bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid Sodium Salt; 6β-Bromopenicillanic Acid Sodium Salt; BRL 25214 Sodium Salt
Hazard Statement
May cause allergy or asthma symptoms or breathing difficulties if inhaled
Purity
>95% (HPLC)
Smiles
[H][C@]12N([C@@H](C(O[Na])=O)C(C)(C)S2)C([C@H]1Br)=O
Molecular Formula
C8H9BrNNaO3S
Molecular Weight
302.12
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Sodium (2S-(2alpha,5alpha,6beta))-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate
CAS Number73335-78-1
PubChem CID23674601
IUPAC Namesodium (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Molecular FormulaC8H9BrNNaO3S
Molecular Weight302.12
Topological Polar Surface Area85.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count15
Formal Charge0
Complexity325
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)Br)C(=O)[O-])C.[Na+]
InChI
InChI=1S/C8H10BrNO3S.Na/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8;/h3-4,6H,1-2H3,(H,12,13);/q;+1/p-1/t3-,4+,6-;/m1./s1
InChIKey
GDQBTVSBACSUEH-ZXSAOVMCSA-M
Chemical Structure
2D Structure
2D structure of Sodium (2S-(2alpha,5alpha,6beta))-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate
CAS: 73335-78-1
CID: 23674601
Formula: C8H9BrNNaO3S
MW: 302.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight302.12
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass300.93842
Monoisotopic Mass300.93842
Topological Polar Surface Area85.7 Ų
Heavy Atom Count15
Formal Charge0
Complexity325
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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