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Nitrocefin

CAT: 0543-N005-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0543-N005-100MGSize:100 mg
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CAS Number
41906-86-9
Applications
Cancer Research.
Purity
≥95% (HPLC)
Molecular Formula
C21H16N4O8S2
Molecular Weight
516.51
Shipping Conditions
Ambient
Storage Conditions
-20°C. Protect from light. Store with inert gas.

Chemical Information

Nitrocefin

Nitrocefin is a chromogenic cephalosporin substrate used to detect the presence of beta-lactamase enzymes, an important mediator of bacterial antibiotic resistance. While other detection methods exist, such as PCR, nitrocefin allows for rapid detection using few materials and inexpensive equipment.

CAS Number41906-86-9
PubChem CID6436140
IUPAC Name(6R,7R)-3-[(E)-2-(2,4-dinitrophenyl)ethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular FormulaC21H16N4O8S2
Molecular Weight516.5
XLogP2.2
Topological Polar Surface Area232
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity991
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)O)/C=C/C4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C21H16N4O8S2/c26-16(9-14-2-1-7-34-14)22-17-19(27)23-18(21(28)29)12(10-35-20(17)23)4-3-11-5-6-13(24(30)31)8-15(11)25(32)33/h1-8,17,20H,9-10H2,(H,22,26)(H,28,29)/b4-3+/t17-,20-/m1/s1
InChIKey
LHNIIDJCEODSHA-OQRUQETBSA-N
Chemical Structure
2D Structure
2D structure of Nitrocefin
CAS: 41906-86-9
CID: 6436140
Formula: C21H16N4O8S2
MW: 516.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight516.5
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass516.04095583
Monoisotopic Mass516.04095583
Topological Polar Surface Area232 Ų
Heavy Atom Count35
Formal Charge0
Complexity991
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
525873Nitrocefin

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