rac-(βR*)-β-ヒドロキシ-N-メチルベンゼンエタンアミン

N-Methylphenylethanolamine

HCID 913CAS 6589-55-5

部分構造検索類似構造を探す

基本情報

標準SMILES: CNCC(O)c1ccccc1
InChIKey: ZCTYHONEGJTYQV-UHFFFAOYSA-N
分子式: C9H13NO
平均分子量: 151.21 g/mol
単同位体質量: 151.09971404

名称と識別子

優先名称: N-Methylphenylethanolamine
IUPAC: 2-(methylamino)-1-phenylethanol
現地名: 1-フェニル-2-(メチルアミノ)エタノール
英語名: DL-alpha-(Methylaminomethyl)benzyl alcohol
分子式: C9H13NO
分子量: 151.21

名称と別名

N-methylphenylethanolamine2-(methylamino)-1-phenylethan-1-ol68579-60-2(+-)-alpha-((Methylamino)methyl)benzenemethanolBenzyl alcohol, alpha-((methylamino)methyl)-, dl-U7B63FX8CHCHEBI:16913MPEOARefChem:830763N-methylphenylethanolamine hydrochloride2-(Methylamino)-1-phenylethanol6589-55-5

名称をさらに表示

α-[(メチルアミノ)メチル]ベンゼンメタノール1-フェニル-2-(メチルアミノ)エタノール2-(メチルアミノ)-1-フェニルエタノールα-(メチルアミノメチル)ベンゼンメタノールΑ-(メチルアミノメチル)ベンジルアルコール2-(メチルアミノ)-1-フェニルエタン-1-オールHALOSTACHINEwin5529-2HalogetonGlomeratusAlkaloid2-(methylamino)-1-phenyl-ethanoalpha-(methylamino)benzylalcoholα-(methylaminomethyl)benzyl alcohol±-(Methylaminomethyl)benzyl alcohol

(+-)-Halostachinedl-alpha-(Methylaminomethyl)benzyl alcohol2-Methylamino-1-phenyl-ethanolalpha-(Methylaminomethyl)benzyl alcohol2-Methylamino-1-phenylethanol(+/-)-halostachineMFCD00004506dl-Halostachine

データベース識別子

CAS: 6589-55-5、68579-60-2
PubChem CID: 913
DTXSID: DTXSID90988242
ChEBI: CHEBI:16913
UNII: U7B63FX8CH
EC Number: 229-525-5
Nikkaji: J41.847A

物性

構造計算による物性

XLogP: -0.3
極性表面積: 32.3 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 3
重原子数: 11
形式電荷: 0
複雑度: 99

実験および物理化学的性質

Melting Point74 - 76 °C

Physical DescriptionSolid

物理化学的性質

融点: 74 · 74-76 °C (lit.)
沸点: 132 · 132-133 °C(Press: 15 Torr)
比重(密度): 1.02 g/cm3 · 1.02 g/cm3(Temp: 0 °C)
貯蔵温度: 2 · 2-8°C
溶解性: Chloroform (Slightly), Methanol (Slightly)
外見: 微細結晶針
酸解離定数(Pka): 14.03 · 14.03±0.20(Predicted)
色: 白い
Merck: 14 · 14,4601
BRN: 1072841 · 1072841
安定性: 安定。酸、酸塩化物、酸無水物、酸化剤とは混和しません。
InChI: InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3
InChIKey: ZCTYHONEGJTYQV-UHFFFAOYSA-N
SMILES: C(C1C=CC=CC=1)(O)CNC

化学的性質

化学的特性white crystals

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (90.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (11.4%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (11.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (90.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (11.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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. 4 (90.9%)；Skin Irrit. 2 (11.4%)；Eye Irrit. 2A (11.4%)；Acute Tox. 4 (90.9%)；STOT SE 3 (11.4%)

安全データ

wgk: 3
rtecs: DO9625000
hs_code: 29221985
risk_code: 20/22
hazard_code: Xn
safety_code: 36
Hazard Classifications: Acute Tox. 4 InhalationAcute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用α-(Methylaminomethyl)benzyl alcohol was used in the synthesis of 1,4-disubstituted-2,3,4,5-tetrahydro-1H-3-benzazepines. It was also used as internal standard during determination of pseudoephedrine and phenylpropanolamine urine concentrations by HPLC.

一般的な説明α-(Methylaminomethyl)benzyl alcohol is a potential substrate for studies involving phenylethanolamine-N-methyltransferase.