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Home > Encyclopedia > γ-Oxo-3-pyridinebutanal

γ-Oxo-3-pyridinebutanal

γ-Oxo-3-pyridinebutanal structure

γ-Oxo-3-pyridinebutanal 

structure
  • CAS No:

    76014-80-7

  • Formula:

    C9H9NO2

  • Chemical Name:

    γ-Oxo-3-pyridinebutanal

  • Synonyms:

    3-Pyridinebutanal,γ-oxo-;γ-Oxo-3-pyridinebutanal;4-Oxo-4-(3-pyridyl)butanal;4-Oxo-1-(3-pyridyl)-1-butanone

Description

4-oxo-4-(pyridin-3-yl)butanal is a member of the class of butanals that is succinic semialdehyde in which the hydroxy group of the carboxylic acid function is replaced by a pyridin-3-yl group. It is a member of butanals, a member of pyridines and an aromatic ketone.

γ-Oxo-3-pyridinebutanal Basic Attributes

163.17326

163.17

82739XE26C

DTXSID80226923

Characteristics

47 Ų

1.2021

290.25°C (rough estimate)

1.5460 (estimate)

dnd-rat-lvr 1 mmol/L CRNGDP 13,1447,92

Drug Information

4-Oxo-4-(pyridin-3-yl)butanal is a known thirdhand smoke metabolite of 4-(Methylnitrosoamino)-1-(3-pyridinyl)-1-butanone (NNK).

4-oxo-4-(3-pyridinebutanal)

γ-Oxo-3-pyridinebutanal Use and Manufacturing

A metabolite of the tobacco-specific nitrosamine, NNK (Cat. #M32575). This compound is unstable and cannot be stored for more than six months.

Computed Properties

Molecular Weight:163.17
XLogP3:-0.2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:4
Exact Mass:163.063328530
Monoisotopic Mass:163.063328530
Topological Polar Surface Area:47
Heavy Atom Count:12
Complexity:168
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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