O-(テトラヒドロピラン-2-イル)ヒドロキシルアミン

O-(Tetrahydropyran-2-yl)hydroxylamine

HCID 5142091CAS 6723-30-4

部分構造検索類似構造を探す

基本情報

標準SMILES: NOC1CCCCO1
InChIKey: NLXXVSKHVGDQAT-UHFFFAOYSA-N
分子式: C5H11NO2
平均分子量: 117.15 g/mol
単同位体質量: 117.07897859

名称と識別子

優先名称: O-(Tetrahydropyran-2-yl)hydroxylamine
IUPAC: O-(oxan-2-yl)hydroxylamine
現地名: O-(テトラヒドロピラン-2-イル)ヒドロキシルアミン
英語名: O-(Tetrahydro-2H-pyran-2-yl)hydroxylamine
分子式: C5H11NO2
分子量: 117.15

名称と別名

O-(Tetrahydropyran-2-yl)hydroxylamineRefChem:855179628-109-46723-30-4O-(Tetrahydro-2H-pyran-2-yl)hydroxylamineO-(oxan-2-yl)hydroxylamineO-(Tetrahydropyran-2-yl)-hydroxylamine2-(Aminooxy)tetrahydro-2H-pyranO-Tertrahydroxy-Pyran-2-yl-HydroxylamineMFCD01321374O-tetrahydropyran-2-ylhydroxylamineO-(Tetrahydro-pyran-2-yl)-hydroxylamine

名称をさらに表示

O-(テトラヒドロピラン-2-イル)ヒドロキシルアミン2-(アミノオキシ)テトラヒドロ-2H-ピランO-(テトラヒドロ-2H-ピラン-2-イル)ヒドロキシルアミンＯ-(2-テトラヒドロピラニル)ヒドロキシルアミン)-hydroxyLO-(Tetrahydropyran-2-yLO-2-tetrahydro-2H-pyranhydroxylamineO-(2H-Tetrahydropyran-2-yl)hydroxylamineO-(tetrahydro-2H-pyran-2-yl)hydroxyamine

O-tetrahydropyranyl hydroxylamine2-(aminooxy)tetrahydro-2H-pyraneO-(TERTRAHYDROXY-PYRAN-2-YL)-HYDROXYLAMINEO-(2-tetrahydropyranyl)-hydroxylamineAC-4405O-(tetrahydro-2H-pyran-2-yl)-hydroxylamineHydroxylamine, O-(tetrahydro-2H-pyran-2-yl)-2-(Aminoxy)tetrahydropyran; 2-Tetrahydropyranyloxyamine; O-(Tetrahydropyran-2-yl)hydroxylamine; O-Tetrahydropyranylhydroxylamine; [(Tetrahydro-2H-pyranyl-2-yl)oxy]amine

データベース識別子

CAS: 6723-30-4
PubChem CID: 5142091
DTXSID: DTXSID50408719
ChEMBL: CHEMBL1213808
EC Number: 628-109-4
Nikkaji: J1.564.419B

物性

構造計算による物性

XLogP: 0.2
極性表面積: 44.5 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: 8
形式電荷: 0
複雑度: 67.4

物理化学的性質

融点: 34 · 34-37 °C (lit.)
沸点: 81 °C/20 · 81 °C/20 mmHg (lit.)
比重(密度): 1.1274 · 1.1274 (rough estimate)
屈折率: 1.4206 · 1.4206 (estimate)
闪点: 180 °F · 180 °F
貯蔵温度: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
溶解性: DMSO（微量）、メタノール（微量）
酸解離定数(Pka): 3.28 · 3.28±0.20(Predicted)
外見: 低融点固体
色: 白い
InChI: InChI=1S/C5H11NO2/c6-8-5-3-1-2-4-7-5/h5H,1-4,6H2
InChIKey: NLXXVSKHVGDQAT-UHFFFAOYSA-N
SMILES: NOC1OCCCC1

化学的性質

化学的特性White powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 12.2% (6 of 49) of reports.

Warning

H315 (87.8%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (87.8%)

安全データ

wgk: 3
hs_code: 29329990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用O-(Tetrahydro-2H-pyran-2-yl)hydroxylamine is used as an oximation reagent in the synthesis of a marine alkaloid which shows significant inhibitory activity against mycothiol S-conjugate amidase.

一般的な説明O-(Tetrahydro-2H-pyran-2-yl)hydroxylamine (OTX) is an O-substituted hydroxylamine. The coupling of OTX with alkaline gel electrophoresis has been reported to improve the process of detecting single strand breaks (SSBs) in DNA.