3-Pyridylessigsure

3-Pyridineacetic acid

HCID 108CAS 501-81-5
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Grundinformationen

Standard-SMILES
O=C(O)Cc1cccnc1
InChIKey
WGNUNYPERJMVRM-UHFFFAOYSA-N
Summenformel
C7H7NO2
Durchschnittliche Molmasse
137,14 g/mol
Monoisotopische Masse
137,04767846

Überblick

3-pyridylacetic acid is a monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids. It has a role as a human xenobiotic metabolite. It is a monocarboxylic acid and a member of pyridines.

Namen und Bezeichner

Bevorzugter Name
3-Pyridineacetic acid
IUPAC
2-pyridin-3-ylacetic acid
Lokaler Name
3-Pyridylessigsure
Englischer Name
3-Pyridylacetic acid
Summenformel
C7H7NO2
Molmasse
137.14

Namen und Synonyme

3-pyridineacetic acid3-pyridylacetic acid501-81-52-(pyridin-3-yl)acetic acidlioxoneminedilPiristerol2-(3-pyridyl)acetic acidhomonicotinic acid(pyridin-3-yl)acetic acidpyridin-3-ylacetic acid3-pyridyl acetic acid
Weitere Namen anzeigen
ToneonColetinPiridilLessterolTIMTEC-BB SBB005848RARECHEM AL BO 0218
3-pyridine-acetic acidNSC 70769NSC-70769EINECS 207-928-7alpha-(3-Pyridyl)acetic acidDTXSID3060110CHEBI:863903-PYRIDINEACETIC ACID [MI]

Datenbank-Bezeichner

CAS
501-81-5、6419-36-9
PubChem CID
108
DTXSID
DTXSID3060110
ChEMBL
CHEMBL1741437
ChEBI
CHEBI:86390
UNII
7UFO07435N
EC Number
207-928-7、229-148-6
Nikkaji
J58.010D

Eigenschaften

Berechnete Struktureigenschaften

XLogP
-0,1
Polarare Oberfläche (TPSA)
50,2 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
3
Frei drehbare Bindungen
2
Schwere Atome
10

Experimentelle und physikochemische Eigenschaften

LogP-2.42
Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt
144 · 144-146°C
Siedepunkt
301.6 · 301.6±17.0 °C(Predicted)
Dichte
1.245 · 1.245±0.06 g/cm3(Predicted)
storage temp.
Inert atmosphere,Room Temperature
Löslichkeit
Soluble in DMSO
Aggregatzustand
crystalline solid

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 76 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H302 (84.8%): Harmful if swallowed [Warning Acute toxicity, oral]

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 22-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33252
Hazard Classes and Categories · 2 Einträge

Skin Irrit. 2 (100%)

Acute Tox. 4 (84.8%)

Sicherheitsdaten

tsca
TSCA listed
hs_code
29339900
risk_code
36/37/38
hazard_code
Xi
hazard_note
Irritant
safety_code
26-36/37/39-36

Chemie und Industrie

Pharmakologische Informationen

Metabolism/Metabolites3-Pyridilacetic Acid is a known thirdhand smoke metabolite of Nicotine.

Verwendung und Herstellung

General Manufacturing Information3-Pyridineacetic acid: ACTIVE

Vor- und nachgelagerte Produkte

Anbieter50 Anbieter

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: A monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids.

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