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Home > Encyclopedia > 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol

4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol

4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol structure

4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol 

structure
  • CAS No:

    85352-99-4

  • Formula:

    C10H15N3O3

  • Chemical Name:

    4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol

  • Synonyms:

    3-Pyridinemethanol,α-[3-(methylnitrosoamino)propyl]-,1-oxide;4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol;125680-76-4;148507-87-3

  • Categories:

    Organic Chemistry  >  Hydrocarbons and Derivatives

Description

4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol is a pyridinium ion.

4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol Basic Attributes

225.24400

225.24

2933399090

Characteristics

78.36000

1.54190

1.23g/cm3

99-100ºC

542.9ºC

282.2ºC

1.565

Amber Vial, Refrigerator, Under Inert Atmosphere

Drug Information

NNAL-N-Oxide is a known thirdhand smoke metabolite of 4-(Methylnitrosoamino)-1-(3-pyridinyl)-1-butanone (NNK).

3-(4-(methylnitrosoamino)-1-hydroxybutyl)pyridine N-oxide

Computed Properties

Molecular Weight:225.24
XLogP3:-0.3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:5
Exact Mass:225.11134135
Monoisotopic Mass:225.11134135
Topological Polar Surface Area:78.4
Heavy Atom Count:16
Complexity:216
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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