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Aromatic building blocks

Nitecapone

Also known as Nitecapona, Nitecaponum, 3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dione

CAS 116313-94-1Formula C12H11NO6Molar mass 265.22 g/molEC 802-638-2
GHS signal word: Danger. Pictograms: Acute toxicity (severe) 6 suppliers listed
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Nitecapone chemical structure, C12H11NO6, CAS 116313-94-1
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
116313-94-1
Formula
C12H11NO6
Molar mass
265.22 g/mol
EC number
802-638-2
HS code
291479
Category
Aromatic building blocks

What is Nitecapone?

Plain description, key identifiers and synonyms

Nitecapone is a hydroxycinnamic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dione
CAS number
116313-94-1 CAS number cross-checked
EC number
802-638-2
Molecular formula
C12H11NO6
UNII
98BS722498
MDL number
MFCD00866318
InChIKey
UPMRZALMHVUCIN-UHFFFAOYSA-N
InChI
InChI=1S/C12H11NO6/c1-6(14)9(7(2)15)3-8-4-10(13(18)19)12(17)11(16)5-8/h3-5,16-17H,1-2H3
SMILES (canonical and isomeric)
CC(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C(=O)C

Synonyms

  • Nitecapona
  • Nitecaponum
  • 3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dione
  • 3-((3,4-dihydroxy-5-nitrophenyl)methylidene)pentane-2,4-dione
  • 3-(3,4-dihydroxy-5-nitrobenzylidine)-2,4-pentanedione
  • 3-(3,4-dihydroxy-5-nitrobenzylidene)pentane-2,4-dione
  • 3-(3,4-Dihydroxy-5-nitrobenzylidene)-2,4-pentanedione
  • 2,4-Pentanedione, 3-[(3,4-dihydroxy-5-nitrophenyl)methylene]-
  • Nitecapone (INN)
  • 2,4-Pentanedione, 3-((3,4-dihydroxy-5-nitrophenyl)methylene)-
  • OR 462
  • 3-((3,4-Dihydroxy-5-nitrophenyl)methylene)-2,4-pentanedione
  • Nitecapone (OR-462)
  • 3-(3,4-dihydroxy-5-nitrophenyl)methylene-2,4-pentanedione
  • 3-(3,4-dihydroxy-5-nitrobenzylidene)pen
  • 3-(3,4-dihydroxy-5-nitrobenzylidiene)-2,4-pentanedione
  • 3-(3,4-Dihydroxy-5-nitro-benzylidene)-pentane-2,4-dione
  • EAO

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
265.22 g/molcalc.
Exact mass
265.0586 Dacalc.
LogP (octanol/water)
1.57calc.
Topological polar surface area
117.7 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
6calc.
Rotatable bonds
4calc.
Heavy atoms
19calc.
Rings
1calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.17calc.
Formal charge
0calc.
Stereocentres
0calc.
Lipinski rule of five
Passes (0 violations)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, c1ccccc1

c1ccccc1

1 ring, 6 atoms, the Benzene ring system.

485,677 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Danger
GHS06: Acute toxicity (severe)
Acute toxicity (severe)

Hazard statements

  • H301Toxic if swallowed.
Precautionary statements (7)
  • P264Wash skin thoroughly after handling.
  • P270Do not eat, drink or smoke when using this product.
  • P301 + P316If swallowed: Get emergency medical help immediately.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P330Rinse mouth.
  • P405Store locked up.
  • 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

Nitecapone suppliers

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

All 6 suppliers
6 of 6 offers

Suppliers marked Unclaimed profile have not claimed their profile yet. They are not verified by CompoundList, their offers are price on request and details may have changed, so please confirm them with the supplier. Company representatives can claim a profile with a business email on the company's own website domain. Our team verifies each claim and sends the result by email.

Where suppliers are based

6 suppliers in 2 countries

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Nitecapone price

Indicative price range per kg from live supplier offers

No published prices right now

Suppliers quote this chemical on request. Send one free request and compare quotes side by side.

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Uses and applications

What the substance is used for, by industry and function

Pharmacological actions

  • Anti-Ulcer Agents
  • Antioxidants
  • Catechol O-Methyltransferase Inhibitors
  • Enzyme Inhibitors

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 Nitecapone is traded under.

HS 2914.79Indicative HS code

Halogenated, sulphonated, nitrated or nitrosated derivatives, other

World exports in 2024
$558M
−12.1% vs 2023, imports $608M
2019 to 2024
Top exporters
  1. China41.2%
  2. India * partner reported28.7%
  3. Germany16.7%
Top importers
  1. United States29.1%
  2. Italy9.9%
  3. Switzerland * partner reported8.8%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

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

What is Nitecapone?

Nitecapone is a hydroxycinnamic acid.

What is the CAS number of Nitecapone?

The CAS registry number of Nitecapone is 116313-94-1.

What is the molecular formula and weight of Nitecapone?

The molecular formula of Nitecapone is C12H11NO6 and its molar mass is 265.22 g/mol.

What is Nitecapone used for?

Known uses and roles of Nitecapone include building blocks in research and laboratory, screening compounds in research and laboratory, biochemical and pharmacological tools in research and laboratory, anti-ulcer agents, antioxidants and 2 more.

Is Nitecapone hazardous?

Nitecapone carries the GHS signal word "Danger". Main hazards: toxic if swallowed. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Nitecapone?

Nitecapone is usually classified under HS code 291479 (Halogenated, sulphonated, nitrated or nitrosated derivatives, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Nitecapone?

CompoundList lists 6 suppliers of Nitecapone in China and United States. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Nitecapone?

Suppliers quote Nitecapone 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 Nitecapone

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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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