Nitrocefin

CAT: 0607-B6052-1Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0607-B6052-1Size:1 mg

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Description

Used for detection of β-lactamases

CAS Number

41906-86-9

Product Name Alternative

(6R,7R)-3-((E)-2,4-dinitrostyryl)-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Field of Research

Others

Purity

0.9213

Form

A crystalline solid

Solubility

insoluble in EtOH; insoluble in H2O; ≥20.24 mg/mL in DMSO

Smiles

[H][C@]1([C@@H]2NC(CC3=CC=CS3)=O)SCC(/C=C/C4=CC=C([N+]([O-])=O)C=C4[N+]([O-])=O)=C(C(O)=O)N1C2=O

Molecular Formula

C21H16N4O8S2

Molecular Weight

516.50

Shipping Conditions

Blue ice

Storage Conditions

Store at -20°C.

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 Number	41906-86-9
PubChem CID	6436140
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 Formula	C21H16N4O8S2
Molecular Weight	516.5
XLogP	2.2
Topological Polar Surface Area	232
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	6
Heavy Atom Count	35
Formal Charge	0
Complexity	991

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

CAS: 41906-86-9

CID: 6436140

Formula: C21H16N4O8S2

MW: 516.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	516.5
XLogP3	2.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	6
Exact Mass	516.04095583
Monoisotopic Mass	516.04095583
Topological Polar Surface Area	232 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	991
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Nitrocefin

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