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N-hydroxy-2-aminofluorene

HCID 5895
NotesReactions
Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
53-94-1
Standard SMILES
ONc1ccc2c(c1)Cc1ccccc1-2
InChIKey
JJCLXJPUTJMRTM-UHFFFAOYSA-N
Molecular formula
C13H11NO
Average molar mass
197.23 g/mol
Monoisotopic mass
197.08406397

Overview

structure

Names & identifiers

Preferred name
N-hydroxy-2-aminofluorene
IUPAC
N-(9H-fluoren-2-yl)hydroxylamine
English name
N-Hydroxy-2-aminofluorene
Molecular formula
C13H11NO
Molecular weight
197.23

Names & synonyms

N-Hydroxy-2-aminofluorene53-94-19H-Fluoren-2-amine, N-hydroxy-2-(Hydroxyamino)fluoreneN-Hydroxy-2-fluorenamineN-2-Fluorenylhydroxylamine2-FluorenylhydroxylamineN-Fluorene-2-yl-hydroxylamineN-2-hydroxyaminofluoreneHydroxylamine, N-fluoren-2-yl-DTXSID5020104561M94X4V24
Show more names
2-HYDROXYLAMINOFLUORENEN-Hydroxy-9H-fluoren-2-amine9H-Fluorene-2-ylhydroxyamine
RefChem:163378DTXCID50123536N-(9H-fluoren-2-yl)hydroxylamineN-Hydroxy-N-2-aminofluoreneN-Hydroxy-aminofluoreneHSDB 2113CCRIS 1067BRN 2722130

Database identifiers

CAS
53-94-1
PubChem CID
5895
DTXSID
DTXSID50201045
ChEMBL
CHEMBL314422
UNII
61M94X4V24
Nikkaji
J2.798G

Properties

Computed structural properties

XLogP
3.3
Topological polar surface area
32.3 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
2
Rotatable bonds
1
Heavy atoms
15
Formal charge
0
Complexity
231

Experimental & physicochemical properties

PolymersOther Classes -> Polycyclic Aromatic Hydrocarbons

Physicochemical properties

Melting point
180 °C · 180°C (rough estimate)
Boiling point
334.34 °C · 334.34°C (rough estimate)
Density
1.0957 · 1.0957 (rough estimate)
refractive index
1.605 · 1.6050 (estimate)
storage temp.
-20 °C · -20°C Freezer
solubility
DMSO (Slightly), Ethyl Acetate (Slightly)
form
Solid
pka
8.82 · 8.82±0.20(Predicted)
color
Light Yellow to Yellow
Stability
Unstable in Solution
FDA UNII
61 M94X4V24 · 61M94X4V24
Hazardous Substances Data
53 · 53-94-1(Hazardous Substances Data)

Safety & regulation

Hazard information

Hazards SummaryEvidence of carcinogenicity and mutagenicity in experimental animals; [HSDB] See POLYCYCLIC AROMATIC HYDROCARBONS.

Safety & protection

Disposal Methods · 1 item

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Toxicology

Non-Human Toxicity Excerpts · 5 items

EVIDENCE OF 2-FLUORENYLHYDROXYLAMINE PRODUCING EAR DUCT, BREAST & LOCAL TUMORS FROM SC INJECTION INTO RATS. /FROM TABLE/

CALF THYMUS DNA WAS MODIFIED IN VITRO WITH G-(3)H-LABELED N-HYDROXY-2-AMINOFLUORENE & N-ACETOXY-N-ACETYL-2-AMINOFLUORENE & THE NUCLEASE S1 DIGESTION WAS STUDIED UNDER IDENTICAL CONDITIONS. THE RATIOS OF THE MAXIMUM REACTION RATE & THE MICHAELIS CONSTANT, V/KM, INDICATED THAT 2-AMINOFLUORENE MODIFIED DNA WAS HYDROLYZED 3 TIMES MORE SLOWLY THAN N-ACETYL-2-AMINOFLUORENE MODIFIED DNA UNDER SIMILAR REACTION CONDITIONS. THE 2-AMINOFLUORENE MODIFIED DNA WAS SLIGHTLY MORE SUSCEPTIBLE TO PARTIAL DIGESTION BY NUCLEASE S1 THAN UNMODIFIED CONTROL DNA. APPARENTLY, THE LOCAL REGIONS OF DENATURATION INDUCED BY 2-AMINOFLUORENE SUBSTITUTION WERE SMALLER THAN THOSE ASSOCIATED WITH N-ACETYL-2-AMINEFLUORENE MODIFICATION.

THE MAJOR AMINOFLUORENE-DNA DERIVATIVE FORMED FROM THE CARCINOGEN N-ACETYL-2-AMINOFLUORENE IN VIVO IN RAT LIVER IS N-(DEOXYGUANOSIN-8-YL)-2-AMINOFLUORENE. SIMILAR PRODUCTS WERE ISOLATED FROM ENZYMIC HYDROLYZATES OF DNA REACTED WITH N-HYDROXY-2-AMINOFLUORENE.

N-hydroxy-2-aminofluorene was evaluated in the mammalian cell CHO/HGPRT gene mutation assay at a dose range of 80-525 umol. The test protocol used met criteria established for this assay by the Gene-Tox Program. The chemical was positive at the 80 umol dose level without metabolic activation.

Activation of 2-AAF /2-acetylaminofluorene/ to N-hydroxy-2-aminofluorene, a potent mutagen to Salmonella strains, by guinea-pig liver (S-9) mix afforded 2-aminofluorene as well as N-OH-AAF /N-hydroxy-acetylaminofluorene/. Mutagenicities of 2-aminofluorene & N-hydroxy-acetylaminofluorene were inhibited by antisera against NADPH-cytochrome C reductase & by paroxon. While the mutagenic activity of 2-acetylaminofluorene to N-hydroxy-2-aminofluorene can be produced by N-hydroxylation of 2-aminofluorene or deacetylation of N-hydroxy-2-aminofluorene, the data suggested that deacetylation of 2-acetylaminofluorene (to 2-aminofluorene), followed by N-hydroxylation to produce N-hydroxy-2-aminofluorene, was the main pathway for the mutagenic activation of 2-acetylaminofluorene by guinea pig liver (S-9) mix.

Chemistry & industry

Pharmacology

Metabolism/Metabolites · 5 items

EVIDENCE FOR THE DIRECT ACETYLATION OF N-HYDROXY-2-AMINOFLUORENE CATALYZED BY RAT LIVER CYTOSOL HAS BEEN OBTAINED.

THE O-GLUCURONIDE OF N-HYDROXY-2-FLUORENAMINE IS A MUCH MORE REACTIVE ELECTROPHILE THAN ITS ACETYLATED DERIVATIVE &, IF FORMED IN VIVO, COULD BE AN IMPORTANT REACTIVE FORM /IN NEOPLASM INDUCTION/.

N-HYDROXY-2-FLUORENAMINE, AN ELECTROPHILIC REAGENT AT ACIDIC PH'S, HAS LITTLE, IF ANY, REACTIVITY AT NEUTRALITY. EARLIER REPORTS ON THE APPARENT REACTIVITY OF THIS HYDROXYLAMINE ON INCUBATION WITH LIVER PREPARATIONS ... APPEAR TO BE A CONSEQUENCE OF N-ACETOXY-2-FLUORENAMINE FORMATION. THIS VERY REACTIVE ESTER IS FORMED BY THE ENZYMATIC TRANSFER OF THE N-ACETYL GROUP OF N-HYDROXY-2-FLUROENYLACETAMIDE TO THE OXYGEN OF THE HYDROXYLAMINE. THIS REACTION IS OF ... INTEREST SINCE STRONGLY REACTIVE ACETIC ACID ESTERS OF SEVERAL OTHER CARCINOGENIC AROMATIC HYDROXYLAMINES ARE FORMED BY THE SAME, OR SIMILAR, ENZYME SYSTEMS & SINCE A NUMBER OF TISSUES CATALYZE THE REACTION.

KINETIC STUDIES OF THE HYDROLYSIS REACTION SHOWED THAT IT OCCURS ALREADY AT A MEASURABLE RATE AT PH 9.5 & 37 °C. THE REACTION IS CATALYZED BY MAGNESIUM AND MANGANESE IONS & BY ALKALINE PHOSPHATASE FROM ESCHERICHIA COLI.

N-hydroxy-2-aminofluorene has known human metabolites that include N-hydroxy-2-aminofluorene, O-acetyl.

MeSH Pharmacological Classification · 2 items

Substances that increase the risk of NEOPLASMS in humans or animals. Both genotoxic chemicals, which affect DNA directly, and nongenotoxic chemicals, which induce neoplasms by other mechanism, are included.

Chemical agents that increase the rate of genetic mutation by interfering with the function of nucleic acids. A clastogen is a specific mutagen that causes breaks in chromosomes.

Applications · 1 item

UsesN-Hydroxy-2-aminofluorene is known to inactivate N-Acetyltransferase 1 (NAT-1) whose action results in the formation of reactive, electrophilic N-acetoxyarylamines which are considered to be the ultimate carcinogenic metabolite of certain arylamines.

Upstream & downstream products

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Compound notes

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On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes

Safety data

Hazardous Substances Data
53-94-1(Hazardous Substances Data)

Upstream raw materials

2-Nitrofluorene

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