(2R)-3-Cyano-2-hydroxy-N,N,N-trimethylpropan-1-aminium chloride

HCID 200829CAS 2788-28-5

基本情報

標準SMILES: C[N+](C)(C)C[C@H](O)CC#N.[Cl-]
InChIKey: RWFHESXUMALJEW-UHFFFAOYSA-N
分子式: C7H15ClN2O
平均分子量: 178.66 g/mol

名称と識別子

優先名称: (2R)-3-Cyano-2-hydroxy-N,N,N-trimethylpropan-1-aminium chloride
IUPAC: [(2R)-3-cyano-2-hydroxypropyl]-trimethylazanium chloride
英語名: D(+)-CARNITINENITRILE CHLORIDE
分子式: C7H15N2O.Cl
分子量: 178.66

名称と別名

(2R)-3-cyano-2-hydroxy-N,N,N-trimethylpropan-1-aminium chloride1-Propanaminium, 3-cyano-2-hydroxy-N,N,N-trimethyl-, chloride (1:1), (2R)-RefChem:397341700-669-52788-28-5L-Carnitinenitrile chloride(R)-3-cyano-2-hydroxy-N,N,N-trimethylpropan-1-aminium chloride(R)-3-Cyano-2-hydroxy-N,N,N-trimethyl-1-propanaminium chloride1-Propanaminium, 3-cyano-2-hydroxy-N,N,N-trimethyl-, chloride, (R)-YZ14J88719[(2R)-3-cyano-2-hydroxypropyl]-trimethylazanium;chloride[(2R)-3-CYANO-2-HYDROXYPROPYL]TRIMETHYLAZANIUM CHLORIDE

名称をさらに表示

L-carnitrile(2R)-Carnitinenitrile Chloride-1-Propanaminium ChLL-carnitine impurity 2Levocarnitine Impurity 5D-CARNITINENITRILE CHLORIDE

L-Carnitinnitrilchlorid [German]L-CarnitinnitrilchloridL-(3-Cyano-2-hydroxypropyl)trimethylammonium chlorideAmmonium, (3-cyano-2-hydroxypropyl)trimethyl-, chloride, L-Levocarnitine Impurity 6EC 700-669-5L-carnitine nitrile chlorideSCHEMBL28343875

データベース識別子

CAS: 2788-28-5
PubChem CID: 200829
UNII: YZ14J88719
EC Number: 700-669-5

物性

構造計算による物性

極性表面積: 44 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: 3
重原子数: 11
形式電荷: 0
複雑度: 139

物理化学的性質

融点: 249 °C · 249 °C
外見: Crystalline
InChI: InChI=1S/C7H11ClN2O2/c1-10(2,5-9)6(8)3-4-7(11)12/h6H,3-4H2,1-2H3
InChIKey: RWFHESXUMALJEW-UHFFFAOYSA-N
SMILES: [O-]C(CCC(Cl)[N+](C)(C)C#N)=O

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 80% (4 of 5) of all reports.

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationREACH registered substance: (2R)-3-cyano-2-hydroxy-N,N,N-trimethylpropan-1-aminium chloride (EC: 700-669-5)

Hazard Classes and CategoriesAcute Tox. 4 (20%)

安全データ

毒性: mouse,LD50,subcutaneous,300mg/kg (300mg/kg),BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLDLUNGS, THORAX, OR RESPIRATION: CYANOSISBEHAVIORAL: FLUID INTAKE,Acta Biologica et Medica Germanica. Vol. 3, Pg. 28, 1959.
safety_code: 24/25

化学と産業

応用分野

使用(2R)-Carnitinenitrile Chloride is used in biological studies to stud the action of carnitine and related compounds on acetylcholine receptors of neurons from Helix aspersa.

上流・下流製品情報

下流製品

レボカルニチン塩化物

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