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Tazobactam Impurity 31

CAT: 1299-RM-T260258-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-T260258-01Size:10 mg
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CAS Number
125992-32-7
Synonyms
Benzhydryl (2S,3S,5R,6S) -3- ((1H-1,2,3-triazol-1-yl) methyl) -6-bromo-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Molecular Formula
C23H21BrN4O3S
Molecular Weight
513.41
Target Alternative Name
Tazobactam

Chemical Information

benzhydryl (2S,3S,5R,6S)-3-((1H-1,2,3-triazol-1-yl)methyl)-6-bromo-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CAS Number125992-32-7
PubChem CID15703420
IUPAC Namebenzhydryl (2S,3S,5R,6S)-6-bromo-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Molecular FormulaC23H21BrN4O3S
Molecular Weight513.4
XLogP3.7
Topological Polar Surface Area103
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity699
SMILES
C[C@@]1([C@@H](N2[C@H](S1)[C@H](C2=O)Br)C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4)CN5C=CN=N5
InChI
InChI=1S/C23H21BrN4O3S/c1-23(14-27-13-12-25-26-27)19(28-20(29)17(24)21(28)32-23)22(30)31-18(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13,17-19,21H,14H2,1H3/t17-,19-,21+,23-/m0/s1
InChIKey
FKKZKGNYBFEYIG-DFPDZIMCSA-N
Chemical Structure
2D Structure
2D structure of benzhydryl (2S,3S,5R,6S)-3-((1H-1,2,3-triazol-1-yl)methyl)-6-bromo-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CAS: 125992-32-7
CID: 15703420
Formula: C23H21BrN4O3S
MW: 513.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight513.4
XLogP33.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass512.05177
Monoisotopic Mass512.05177
Topological Polar Surface Area103 Ų
Heavy Atom Count32
Formal Charge0
Complexity699
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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