CAS 6027-91-4 Guvacine Hydrochloride (HCID 11957555)

基本情報

CAS: 6027-91-4
標準SMILES: Cl.O=C(O)C1=CCCNC1
InChIKey: FGNUNVVTHHKDAM-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: Guvacine Hydrochloride
IUPAC: 1,2,3,6-tetrahydropyridine-5-carboxylic acid;hydrochloride
現地名: 1,2,5,6-テトラヒドロ-3-ピリジンカルボン酸塩酸塩
英語名: Guvacine hydrochloride
分子式: C6H10ClNO2
分子量: 163.6021

名称と別名

Guvacine hydrochlorideRefChem:4110326027-91-41,2,5,6-tetrahydropyridine-3-carboxylic acid hydrochloride1,2,5,6-Tetrahydro-pyridine-3-carboxylic acid hydrochlorideGuvacine HClMFCD000551911,2,3,6-tetrahydropyridine-5-carboxylic acid;hydrochloride1,2,5,6-Tetrahydro-3-pyridinecarboxylic Acid Hydrochloride1,2,3,6-Tetrahydropyridine-5-carboxylic acid hydrochloride3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-, hydrochloride (1:1)MLS000859975

名称をさらに表示

1,2,5,6-テトラヒドロ-3-ピリジンカルボン酸塩酸塩グバシン塩酸塩1,2,5,6-Tetrahydro-Norareca alkaloid hydrochlorideGUVACINE HYDROCHLORIDE >96% \ GABA UPTAKGuvacine hydrochloride >=97% (NMR), solid3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-, hydrochloride

SR-01000075614SMR000326834SPECTRUM1502126orb1299711SCHEMBL1057880CHEMBL1256362DTXSID801017446GLXC-07157

データベース識別子

CAS: 6027-91-4
PubChem CID: 11957555
DTXSID: DTXSID801017446
ChEMBL: CHEMBL1256362
EC Number: 637-422-5

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)

物理化学的性質

融点: 316 °C · 316 °C (decomp)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: 2 O: · H2O: 可溶
外見: 個体
色: 白い
水溶解度: 2 O: · H2O: solubleethanol: slightly soluble
InChI: InChI=1S/C6H9NO2.ClH/c8-6(9)5-2-1-3-7-4-5;/h2,7H,1,3-4H2,(H,8,9);1H
InChIKey: FGNUNVVTHHKDAM-UHFFFAOYSA-N
SMILES: C1(C(=O)O)CNCCC=1.[H]Cl

化学的性質

化学的特性Beige 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 (100%): 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 40 reports by companies from 3 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 (100%)

安全データ

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
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Guvacine Hydrochloride is a GABA uptake inhibitor and it is used for the treatment of neurodegenerative diseases.

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化合物ノート

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