基本情報
- CAS
63551-14-4- 標準SMILES
C[N+]1([O-])CCCC1c1cccnc1- InChIKey
RWFBQHICRCUQJJ-UHFFFAOYSA-N- 分子式
- C10H14N2O
- 平均分子量
- 178.23 g/mol
- 単同位体質量
- 178.11061307
概要
Nicotine N(1')-oxide is a tertiary amine oxide resulting from the oxidation of the pyrrolidine nitrogen of nicotine. It is a member of pyridines and a member of pyrrolidine N-oxides. It derives from a hydride of a nicotine.
名称と識別子
- 優先名称
- 3-(1-Methyl-1-oxido-2-pyrrolidinyl)pyridine
- IUPAC
- 3-(1-methyl-1-oxidopyrrolidin-1-ium-2-yl)pyridine
- 英語名
- 3-(1-methyl-1-oxidopyrrolidin-1-ium-2-yl)pyridine
- 分子式
- C10H14N2O
- 分子量
- 178.23
名称と別名
Nicotine 1-N-oxide63551-14-4Nicotine-1'-oxide3-(1-Methyl-1-oxido-2-pyrrolidinyl)pyridineDTXSID6012627243-(1-Methyl-2-pyrrolidinyl)pyridine, N-oxideRefChem:273208DTXCID20815239112-181-43-(1-methyl-1-oxidopyrrolidin-1-ium-2-yl)pyridinenicotine N(1')-oxide1-methyl-2-(3-pyridyl)pyrrolidine 1-oxide
名称をさらに表示
Nicotine-1'-N-oxideNicotine EP Impurity Erac-NicotineEPImpurityEPyridine, 3-(1-methyl-1-oxido-2-pyrrolidinyl)-rac-Nicotine EP Impurity E (rac-Nicotine-1'-Oxide)Nicotine-N-Oxide/ 3-(1-methyl-1-oxidopyrrolidin-1-ium-2-yl)pyridine
3-(1-methyl-1-oxidopyrrolidin-2-yl)pyridine1-methyl-2-(3-pyridyl)-2,3,4,5-tetrahydropyrrol-1-olate(-)-Nicotine 1'-oxide(1's,2's)-Nicotine-N'-oxideOxynicotinnicotine 1'-oxide1'-oxide NicotineNicotine impurity 5
データベース識別子
- CAS
63551-14-4
物性
構造計算による物性
- XLogP
- 0.7
- 極性表面積
- 31 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 1
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 186
実験および物理化学的性質
Chemical ClassesStimulant
LogP1.17
Solubility1000 mg/mL
Melting Point-79 °C
Physical DescriptionLiquid
物理化学的性質
- 酸解離定数(Pka)
- 4.63 · 4.63±0.40(Predicted)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H300+H310+H330 (100%): Fatal if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P260, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P332+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
危険有害性情報
Hazard Classes and CategoriesAcute Tox. 2 (100%)
化学と産業
薬理情報
Metabolism/MetabolitesNicotine N'oxide is a known thirdhand smoke metabolite of Nicotine.
Tissue LocationsAdipose Tissue
Cellular LocationsCytoplasm
Metabolite PathwaysNicotine Action Pathway
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関連反応
2 件
化合物ノート
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