4-Oxo-4-(3-pyridyl)butyric acid
Grundinformationen
- CAS
4192-31-8- Standard-SMILES
O=C(O)CCC(=O)c1cccnc1- InChIKey
JGSUNMCABQUBOY-UHFFFAOYSA-N- Summenformel
- C9H9NO3
- Durchschnittliche Molmasse
- 179,17 g/mol
- Monoisotopische Masse
- 179,05824315
Überblick
4-oxo-4-(pyridin-3-yl)butanoic acid is a monocarboxylic acid that is succinic acid in which the hydroxy group of one of the carboxy groups is replaced by a pyridin-3-yl group. A byproduct of tobacco-specific N-nitrosamines generated by cytochrome P-450 which catalyzes methylnitrosaminopyridylbutanone hydroxylation, this nicotine metabolite is commonly found in the urine of smokers. It is a monocarboxylic acid, a member of pyridines and an aromatic ketone. It is functionally related to a 4-oxo-4-(pyridin-3-yl)butanal. It is a conjugate acid of a 4-oxo-4-(pyridin-3-yl)butanoate.
Namen und Bezeichner
- Bevorzugter Name
- 4-Oxo-4-(3-pyridyl)butyric acid
- IUPAC
- 4-oxo-4-pyridin-3-ylbutanoic acid
- Englischer Name
- 4-(Pyrid-3-yl)-4-oxo-butyric acid hydrochloride
- Summenformel
- C9H9NO3
- Molmasse
- 179.17
Namen und Synonyme
4192-31-84-oxo-4-(pyridin-3-yl)butanoic acid4-Oxo-4-(3-pyridyl)butyric acid4-oxo-4-(3-pyridyl)butanoic acidgamma-oxo-3-pyridinebutanoic acid8Y4EX5XJ5B4-oxo-4-(3-pyridyl)-butanoic acidCHEBI:66951DTXSID608633354-OPC4ARefChem:100261DTXCID30811969
Weitere Namen anzeigen
OPBACotinine Impurity 1-Oxo-3-pyridinebutyric Acidγ-Oxo-3-pyridinebutyric Acidγ-Oxo-3-pyridinebutanoic Acid3-Pyridinebutanoic acid, γ-oxo-3-Pyridinebutanoic acid, g-oxo-4-(3-Pyridyl)-4-oxobutyric Acid4-keto-4-(3-pyridyl)butyric acid
675-338-03-succinoylpyridine4-Oxo-4-pyridin-3-yl-butyric acid4-oxo-4-pyridin-3-ylbutanoic acidgamma-oxo-3-pyridinebutyric acidMFCD008707371-(3-pyridyl)-1-butanone-4-carboxylic acid3-pyridinebutanoic acid, gamma-oxo-
Datenbank-Bezeichner
- CAS
4192-31-8- PubChem CID
- 437
- DTXSID
DTXSID60863335- ChEMBL
CHEMBL3544790- ChEBI
CHEBI:66951- UNII
- 8Y4EX5XJ5B
- EC Number
- 675-338-0
- Nikkaji
- J458.698K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,1
- Polarare Oberfläche (TPSA)
- 67,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 203
Experimentelle und physikochemische Eigenschaften
LogP-1.06
Physical DescriptionSolid
Physikochemische Eigenschaften
- Schmelzpunkt
- 129 · 129-130°C
- storage temp.
- -20 °C · -20°C Freezer
- Löslichkeit
- DMSO, Methanol
- Aggregatzustand
- Solid
- Farbe
- Off-White to Light Beige
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- Alarmwort
- Warnung
- Gefahrenhinweise
- Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H315
Chemie und Industrie
Pharmakologische Informationen
Metabolism/Metabolites4-Oxo-4-(3-pyridyl)-butanoic acid (OPBA) is a known thirdhand smoke metabolite of N'-Nitrosonornicotine (NNN), Nicotine, 4-(Methylnitrosoamino)-1-(3-pyridinyl)-1-butanone (NNK), and 4-(Methylnitrosamino)-4-(3-pyridyl)butanal (NNA).
Anwendungen
VerwendenA metabloite of NNK (Cat. # M325750)
Vor- und nachgelagerte Produkte
Nachgelagerte Produkte
Anbieter27 Anbieter
艾吉析科技（上海）有限公司17717235263 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海皓竹医药科技有限公司18912729622 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
烟台盛凯伦生物制品有限公司13356901049 · [email protected]
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
成都思天德生物科技有限公司028-83243028 19136088901 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
河南誉康卓宁进出口有限公司13393721940 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
Guangzhou Yuheng Pharmaceutical Technology Co., Ltd+8613580539051 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
成都同创源医药科技有限公司028-83379370 13880556291 · [email protected]
南京麦瑞米生物技术有限公司025-87782433 18021532344 · [email protected]
上海万千化工有限公司18796480002 18796480002 · [email protected]
Xuzhou B&C Chemical Technology Co., Ltd+86-400-0516-021 +86-15190678838 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
Aladdin Scientific[email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 17389186172 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +8619957148339 · [email protected]
徐州博康化学科技股份有限公司051686297676 · [email protected]
上海择睿生物科技有限公司021-54580889 18321124657 · [email protected]
北京新研汇医药研发有限公司13969155946 · [email protected]
Ergänzende Hinweise
DefinitionChEBI: A monocarboxylic acid that is succinic acid in which the hydroxy group of one of the carboxy groups is replaced by a pyridin-3-yl group. A byproduct of tobacco-specific N-nitrosamines generated by cytochrome P-450 which catalyzes methyl itrosaminopyridylbutanone hydroxylation, this nicotine metabolite is commonly found in the urine of smokers.
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