4-Oxo-4-(3-pyridyl)butyric acid
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4-Oxo-4-(3-pyridyl)butyric acid
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CAS No:
4192-31-8
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Formula:
C9H9NO3
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Chemical Name:
4-Oxo-4-(3-pyridyl)butyric acid
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Synonyms:
3-Pyridinebutanoic acid,γ-oxo-;3-Pyridinebutyric acid,γ-oxo-;γ-Oxo-3-pyridinebutanoic acid;γ-3-Pyridyl-γ-oxobutyric acid;γ-Oxo-3-pyridinebutyric acid;4-(3-Pyridyl)-4-oxobutyric acid;3-Succinoylpyridine;4-Oxo-4-(3-pyridyl)butyric acid;4-Oxo-4-(3-pyridyl)butanoic acid;OPBA;4-Oxo-4-(pyridin-3-yl)butanoic acid;4-Oxo-4-pyridin-3-ylbutyric acid
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CAS No:
Description
White Powder
Solid
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 member of pyridines, a monocarboxylic acid and an aromatic ketone. It derives from a 4-oxo-4-(pyridin-3-yl)butanal. It is a conjugate acid of a 4-oxo-4-(pyridin-3-yl)butanoate.
Characteristics
67.26000
1.93110
Solid
1.263g/cm3
161.5-163 °C @ Solvent: Ethanol
405.7ºC at 760mmHg
199.2ºC
Safety Information
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
Drug Information
4-Oxo-4-(3-pyridyl)-butanoic acid (OPBA) is a known thirdhand smoke metabolite of 4-(Methylnitrosamino)-4-(3-pyridyl)butanal (NNA), 4-(Methylnitrosoamino)-1-(3-pyridinyl)-1-butanone (NNK), N'-Nitrosonornicotine (NNN), and Nicotine.
4-OPC4A
4-Oxo-4-(3-pyridyl)butyric acid Use and Manufacturing
A metabloite of NNK (Cat. # M325750) A metabolite of NNK (M325750).
Computed Properties
Molecular Weight:179.17
XLogP3:-0.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:4
Exact Mass:179.058243149
Monoisotopic Mass:179.058243149
Topological Polar Surface Area:67.3
Heavy Atom Count:13
Complexity:203
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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