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Heterocyclic compounds

Nitrocefin

Also known as (7R)-3-((E)-2,4-Dinitrostyryl)-7-(2-thienylacetamido)-3-cephem-4-carboxylic acid, (6R,7R)-3-((E)-2-(2,4-dinitrophenyl)ethenyl)-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, (6R,7R)-3-[(E)-2-(2,4-dinitrophenyl)ethenyl]-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

CAS 41906-86-9Formula C21H16N4O8S2Molar mass 516.51 g/molEC 636-988-0
GHS signal word: Danger. Pictograms: Corrosive, Harmful or irritant 9 suppliers listed
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Nitrocefin chemical structure, C21H16N4O8S2, CAS 41906-86-9
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
41906-86-9
Formula
C21H16N4O8S2
Molar mass
516.51 g/mol
EC number
636-988-0
HS code
294190
Category
Heterocyclic compounds

What is Nitrocefin?

Plain description, key identifiers and synonyms

Nitrocefin is a beta-lactam antibiotic, with diagnostic properties. Nitrocefin is sensitive to hydrolysis by all lactamases produced by gram-positive and gram-negative bacteria. This agent undergoes a color change as its amide bond is hydrolyzed by beta-lactamase, making it useful as a reagent in beta-lactamase activity studies.

Identifiers

Registry numbers, names and line notations, tap to copy

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
CAS number
41906-86-9
EC number
636-988-0
Molecular formula
C21H16N4O8S2
UNII
EWP54G0J8F
InChIKey
LHNIIDJCEODSHA-OQRUQETBSA-N
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
Canonical SMILES
O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(C=Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CSC12
Isomeric 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-]

Synonyms

  • (7R)-3-((E)-2,4-Dinitrostyryl)-7-(2-thienylacetamido)-3-cephem-4-carboxylic acid
  • (6R,7R)-3-((E)-2-(2,4-dinitrophenyl)ethenyl)-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
  • (6R,7R)-3-[(E)-2-(2,4-dinitrophenyl)ethenyl]-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6R-(3(E),6 alpha,7 beta))-3-(2-(2,4-dinitrophenyl)ethenyl)-8-oxo-7-((2-thienylacetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
  • 3-(2,4-Dinitrostyryl)-(6R, 7R)-7-(2-thienylacetamido)-ceph-3-em-4-carboxylic Acid
  • (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
  • (6R,7R)-3-[(1E)-2-(2,4-Dinitrophenyl)ethenyl]-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • Nitrocefin (Standard)
  • Nitrocefin (>90%) (see C4X-2648)
  • (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
  • (6R,7R)-3-[(E)-2-(2,4-dinitrophenyl)vinyl]-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6R-(3(E),6alpha,7beta))-3-(2-(2,4-Dinitrophenyl)ethenyl)-8-oxo-7-((2-thienylacetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
516.51 g/molcalc.
Exact mass
516.041 Dacalc.
LogP (octanol/water)
2.56calc.
Topological polar surface area
173 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
9calc.
Rotatable bonds
8calc.
Heavy atoms
35calc.
Rings
4calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.19calc.
Formal charge
0calc.
Stereocentres
2calc.
Lipinski rule of five
Passes (1 violation)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C(Cc1cccs1)NC1C(=O)N2C=C(C=Cc3ccccc3)CSC12

O=C(Cc1cccs1)NC1C(=O)N2C=C(C=Cc3ccccc3)CSC12

4 rings, 26 atoms.

No other chemical in our database has this scaffold.

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Danger
GHS05: Corrosive
Corrosive
GHS07: Harmful or irritant
Harmful or irritant

Hazard statements

  • H315Causes skin irritation.
  • H317May cause an allergic skin reaction.
  • H318Causes serious eye damage.
Precautionary statements (13)
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • P264Wash skin thoroughly after handling.
  • P264 + P265Wash skin thoroughly after handling. Do not touch eyes.
  • P272Contaminated work clothing should not be allowed out of the workplace.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P302 + P352If on skin: Wash with plenty of water.
  • P305 + P354 + P338If in eyes: Immediately rinse with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
  • P317Get medical help.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P332 + P317If skin irritation occurs: Get medical help.
  • P333 + P317If skin irritation or rash occurs: Get medical help.
  • P362 + P364Take off contaminated clothing. And wash it before reuse.
  • P501Dispose of contents and container in accordance with local regulations.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Full safety data and first aid

Nitrocefin suppliers

Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings

All 9 suppliers
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Where suppliers are based

9 suppliers in 3 countries

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Nitrocefin price

Indicative price range per kg from live supplier offers

No published prices right now

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Uses and applications

What the substance is used for, by industry and function

Pharmacological actions

  • Indicators and Reagents

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Nitrocefin is traded under.

HS 2941.90Indicative HS code

Antibiotics, other

World exports in 2024
$6.39B
+2.3% vs 2023, imports $6.97B
2019 to 2024
Top exporters
  1. China39.7%
  2. United States11.3%
  3. Switzerland * partner reported10.9%
Top importers
  1. Italy15.0%
  2. India * partner reported12.0%
  3. China8.7%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Nitrocefin is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Nitrocefin, based on the data on this page

What is Nitrocefin?

Nitrocefin is a beta-lactam antibiotic, with diagnostic properties. Nitrocefin is sensitive to hydrolysis by all lactamases produced by gram-positive and gram-negative bacteria.

What is the CAS number of Nitrocefin?

The CAS registry number of Nitrocefin is 41906-86-9.

What is the molecular formula and weight of Nitrocefin?

The molecular formula of Nitrocefin is C21H16N4O8S2 and its molar mass is 516.51 g/mol.

What is Nitrocefin used for?

Known uses and roles of Nitrocefin include indicators and reagents.

Is Nitrocefin hazardous?

Nitrocefin carries the GHS signal word "Danger". Main hazards: causes skin irritation, may cause an allergic skin reaction, causes serious eye damage. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Nitrocefin?

Nitrocefin is usually classified under HS code 294190 (Antibiotics, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Nitrocefin?

CompoundList lists 9 suppliers of Nitrocefin in China, United States and India. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

Where can I buy Nitrocefin in India?

1 supplier in India list Nitrocefin on CompoundList. Filter the suppliers list by country and send a request to compare prices, grades and delivery times.

What is the price of Nitrocefin?

Suppliers quote Nitrocefin on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Nitrocefin

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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