CAS 68547-97-7 Isoguvacine Hydrochloride (HCID 155107)

基本情報

CAS: 68547-97-7
標準SMILES: Cl.O=C(O)C1=CCNCC1
InChIKey: SUWREQRNTXCCBL-UHFFFAOYSA-N
分子式: C6H10ClNO2
平均分子量: 163.6 g/mol
単同位体質量: 163.0400063

名称と識別子

優先名称: Isoguvacine Hydrochloride
IUPAC: 1,2,3,6-tetrahydropyridine-4-carboxylic acid;hydrochloride
現地名: イソグバシン塩酸塩
英語名: 1,2,3,6-tetrahydro-4-pyridinecarboxylic acid hydrochloride
分子式: C6H9NO2HCl
分子量: 0

名称と別名

ISOGUVACINE HYDROCHLORIDE1,2,3,6-tetrahydropyridine-4-carboxylic acid;hydrochlorideRefChem:52663068547-97-71,2,3,6-Tetrahydro-4-pyridinecarboxylic acid hydrochlorideIso Guvacine HydrochlorideIsoguvacine (hydrochloride)1,2,3,6-tetrahydropyridine-4-carboxylic acid hydrochlorideMFCD00055192Isoguvacine HCl1,2,3,6-Tetrahydro-pyridine-4-carboxylic acid hydrochloride4-Pyridinecarboxylic acid, 1,2,3,6-tetrahydro-, hydrochloride

名称をさらに表示

イソグバシン塩酸塩1,2,3,6-テトラヒドロピリジン-4-カルボン酸塩酸塩イソグバシン塩酸塩IsoguvacineHydrochloride>Isoguvacine hydrochloride, 97%minIloperidone Impurity 66 HydrochlorideIsoguvacine hydrochloride, 10 mM in DMSO6-tetrahydro-4-pyridinecarboxylic acid hydrochlorideγ-Aminobutyric acid Receptor,Isoguvacine,GABA Receptor,Gamma-aminobutyric acid Receptor,Isoguvacine hydrochloride,inhibit,Inhibitor

SPECTRUM15021291,2,3,6-TETRAHYDRO-4-PYRIDINECARBOXYLIC ACID HCLCCG-221865NCGC00261246-01SR-01000075611Isoguvacine middot HCl1,2,3,6-tetrahydro-4-pyridinecarboxylicacidhydrochlorideMLS000859962

データベース識別子

CAS: 68547-97-7
PubChem CID: 155107
DTXSID: DTXSID00218663
ChEMBL: CHEMBL540303
EC Number: 806-955-7

物性

構造計算による物性

極性表面積: 49.3 Å²
水素結合供与体数: 3
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 151

実験および物理化学的性質

Solubility>24.5 [ug/mL] (The mean of the results at pH 7.4)

Collision Cross Section128.5 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

物理化学的性質

融点: 280 °C · 280 °C(dec.)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: 2 O：可溶 · H2O：可溶（すぐに使わない場合は冷蔵保存）
外見: 個体
色: 白い
水溶解度: Soluble in water (100mM)

化学的性質

化学的特性Off-White Solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 3 reports by companies from 2 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (66.7%)

安全データ

wgk: 3
hs_code: 2933.99.8290
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36

化学と産業

薬理情報

MeSH Pharmacological ClassificationEndogenous compounds and drugs that bind to and activate GAMMA-AMINOBUTYRIC ACID receptors (RECEPTORS, GABA).

応用分野

使用A GABAA receptor agonist. Anticonvulsant; antiepileptic.

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化合物ノート

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