CAS 51581-32-9 Norpyridostigmine (HCID 98821)

部分構造検索類似構造を探す

基本情報

CAS: 51581-32-9
標準SMILES: CN(C)C(=O)Oc1cccnc1
InChIKey: VZELUFSMNDBCBO-UHFFFAOYSA-N
分子式: C8H10N2O2
平均分子量: 166.18 g/mol
単同位体質量: 166.07422756

概要

structure given in first source

名称と識別子

優先名称: Norpyridostigmine
IUPAC: pyridin-3-yl N,N-dimethylcarbamate
現地名: ジメチルカルバミド酸3-ピリジニル
英語名: 3-Pyridyl dimethylcarbamate
分子式: C8H10N2O2
分子量: 166.18

名称と別名

51581-32-9Norpyridostigmine49I1A7125LNSC-1683733-pyridinol dimethylcarbamateDTXSID10199535RO-1-5142RefChem:166682DTXCID70122026257-297-7pyridin-3-yl dimethylcarbamate3-Dimethylcarbamoyloxypyridine

名称をさらに表示

ジメチルカルバミド酸3-ピリジニルピリジン-3-イル N,N-ジメチルカルバマート4-メチル-7-[(4-メチル-2-オキソ-2H-クロメン-7-イル)(フェニル)アミノ]-2H-クロメン-2-オン7,7′-(フェニルイミノ)ビス(4-メチル-2H-1-ベンゾピラン-2-オン)PDMC3-Pyridyl dimethylcaNeostigmine Impurity 17Pyridostigmine Impurity 1Bromoprasidamine Impurity APyridostigmine EP Impurity APyridostigmine impurity A CRS

pyridin-3-yl N,N-dimethylcarbamate3-(N,N-Dimethylcarbamoyloxy)pyridine3-Pyridyl dimethylcarbamateCarbamic acid, dimethyl-, 3-pyridinyl esterpyridin-3-yldimethylcarbamate3-(N,N-Dimethylcarbamoyloxy) pyridine3-(Dimethylcarbamoyloxy)pyridine3-pyridyl N,N-dimethylcarbamate

データベース識別子

CAS: 51581-32-9

物性

構造計算による物性

XLogP: 0.6
極性表面積: 42.4 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 159

物理化学的性質

沸点: 149 °C · 149 °C(Press: 15 Torr)
比重(密度): 1.153 · 1.153±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: DMSO (Slightly), Methanol (Slightly)
酸解離定数(Pka): 3.83 · 3.83±0.10(Predicted)
主な用途: 医薬品（低分子化合物）
InChI: 1S/C8H10N2O2/c1-10(2)8(11)12-7-4-3-5-9-6-7/h3-6H,1-2H3
InChIKey: VZELUFSMNDBCBO-UHFFFAOYSA-N
SMILES: N(C)(C)C(=O)Oc1cnccc1
LogP: 0.39 at · 0.39 at 20℃
CAS データベース: 51581 · 51581-32-9(CAS DataBase Reference)
NISTの化学物質情報: 3 · Carbamic acid, dimethyl-, 3-pyridinyl ester(51581-32-9)

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 14.3% (1 of 7) of reports.

Danger

H300 (14.3%): Fatal if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P333+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 25-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21055

Hazard Classes and CategoriesAcute Tox. 2 (14.3%)

安全データ

wgk: WGK 1
ridadr: UN 2810 6.1 / PGIII
hs_code: 2933399090
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects