3'-Hydroxycotinine, trans-

HCID 107963CAS 108450-02-8

基本情報

標準SMILES: CN1C(=O)[C@H](O)C[C@H]1c1cccnc1
InChIKey: XOKCJXZZNAUIQN-DTWKUNHWSA-N
分子式: C10H12N2O2
平均分子量: 192.21 g/mol
単同位体質量: 192.08987763

名称と識別子

優先名称: 3'-Hydroxycotinine, trans-
IUPAC: (3R,5S)-3-hydroxy-1-methyl-5-pyridin-3-ylpyrrolidin-2-one

名称と別名

trans-3'-hydroxycotininetrans-3-Hydroxycotinine(3R,5S)-3-hydroxy-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-oneH7LH47Y29ADTXSID30873224CHEBI:711823'-HYDROXYCOTININE, TRANS-RefChem:789457DTXCID10820731Hydroxycotinine34834-67-8trans-3'-Hydroxy Cotinine

名称をさらに表示

(3R,5S)-3-hydroxy-1-methyl-5-pyridin-3-ylpyrrolidin-2-one3-hydroxy-1-methyl-5-pyridin-3-yl-pyrrolidin-2-one223655-46-73-Hydroxy-1-methyl-5-(3-pyridinyl)-2-pyrrolidinoneTrans-3-hydroxy-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one2-Pyrrolidinone, 3-hydroxy-1-methyl-5-(3-pyridinyl)-, (3R,5S)-108450-02-8(3R-trans)-3-hydroxy-1-methyl-5-(3-pyridinyl)-2-Pyrrolidinone

データベース識別子

CAS: 108450-02-8、34834-67-8
PubChem CID: 107963
DTXSID: DTXSID30873224
ChEMBL: CHEMBL1614639
ChEBI: CHEBI:71182
UNII: H7LH47Y29A
EC Number: 803-421-5
Nikkaji: J109.375D

物性

構造計算による物性

XLogP: -0.9
極性表面積: 53.4 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 14
形式電荷: 0
複雑度: 232

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (97.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (97.5%)