1,2,5,6-テトラヒドロ-3-ピリジンカルボン酸

Guvacine

HCID 3532CAS 498-96-4

基本情報

標準SMILES: O=C(O)C1=CCCNC1
InChIKey: QTDZOWFRBNTPQR-UHFFFAOYSA-N
分子式: C6H9NO2
平均分子量: 127.14 g/mol
単同位体質量: 127.06332853

概要

Guvacine is a alpha,beta-unsaturated monocarboxylic acid that is nicotinic acid which has been hydrogenated at the 1-2 and 5-6 positions of the pyridine ring. It has a role as a plant metabolite and a GABA reuptake inhibitor. It is a pyridine alkaloid, a tetrahydropyridine, a beta-amino acid, a secondary amino compound and an alpha,beta-unsaturated monocarboxylic acid.

名称と識別子

優先名称: Guvacine
IUPAC: 1,2,3,6-tetrahydropyridine-5-carboxylic acid
現地名: 1,2,5,6-テトラヒドロ-3-ピリジンカルボン酸
英語名: Guvacine
分子式: C6H9NO2
分子量: 127.14

名称と別名

Guvacine498-96-41,2,5,6-tetrahydropyridine-3-carboxylic acid1,2,5,6-Tetrahydro-3-pyridinecarboxylic acid1,2,5,6-Tetrahydronicotinic acid1,2,3,6-tetrahydropyridine-5-carboxylic acidCHEBI:557641538P325KDTXSID50871702RefChem:783281DTXCID808193391,2,3,6-tetrahydropyridin-1-ium-5-carboxylate

名称をさらに表示

1,2,5,6-テトラヒドロピリジン-3-カルボン酸1,2,5,6-テトラヒドロ-3-ピリジンカルボン酸グバシンGUVACINE-HCL3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1,2,5,6-TETRAHYDROPYRIDINE-3-CARBOXYLIC ACID HYDROCHLORIDE1,2,5,6-tetrahydropyridine-3-carboxylic acid(SALTDATA: HCl)

1,2,5,6-Tetrahydro-pyridine-3-carboxylic acidMFCD01365700MLS000859975SMR000326834UNII-41538P325KSpectrum_001426Tocris-0234SpecPlus_000808

データベース識別子

CAS: 498-96-4
PubChem CID: 3532
DTXSID: DTXSID50871702
ChEMBL: CHEMBL76768
ChEBI: CHEBI:5576
UNII: 41538P325K
Nikkaji: J11.591F

物性

構造計算による物性

XLogP: -2.5
極性表面積: 49.3 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 151

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

SolubilitySoluble in water, and almost insoluble in 100% alcohol, ether, chloroform, and benzene.

物理化学的性質

融点: 295 °C · 295°C (rough estimate)
沸点: 235.91 °C · 235.91°C (rough estimate)
比重(密度): 1.1931 · 1.1931 (rough estimate)
屈折率: 1.4645 · 1.4645 (estimate)
貯蔵温度: Store at RT
溶解性: 2 O: · H2O: 可溶
外見: 個体
酸解離定数(Pka): 3.61 · 3.61±0.20(Predicted)
色: 白い
InChI: InChI=1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9)
InChIKey: QTDZOWFRBNTPQR-UHFFFAOYSA-N
SMILES: C1NCCC=C1C(O)=O
CAS データベース: 498 · 498-96-4

安全と法規制

安全データ

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT

化学と産業

薬理情報

PharmacodynamicsExperimental studies are still being investigated to determine all of the physiological effects of guvacine.

Mechanism of Action · 1 件

Experimental studies are still being investigated to determine the exact mechanisms of action of guvacine. What is known is that guvacine binds selectively to presynaptic GABA reuptake transporters and prevents the reuptake of GABA, but has no affinity for GABA postsynaptic receptors.

サプライヤー50 社

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]

陕西科贝莱药物研发有限公司13119135307 · [email protected]

銘瑞集團有限公司17318633522 · [email protected]

陕西缔都新材料有限公司81124267 17392282731 · [email protected]

上海纯优生物科技有限公司18302135232 18302135232 · [email protected]

補足説明

定義ChEBI: A alpha,beta-unsaturated monocarboxylic acid that is nicotinic acid which has been hydrogenated at the 1-2 and 5-6 positions of the pyridine ring.