5-aminocyclohexa-1,3-diene-1-carboxylic acid hydrochloride

• ChemBase编号: 105112
• 分子式: C7H10ClNO2
• 平均质量: 175.6128
• 单一同位素质量: 175.04000625
• SMILES: Cl.NC1CC(=CC=C1)C(=O)O
• Canonical SMILES: NC1C=CC=C(C1)C(=O)O.Cl
• InChI: InChI=1S/C7H9NO2.ClH/c8-6-3-1-2-5(4-6)7(9)10;/h1-3,6H,4,8H2,(H,9,10);1H
• InChIKey: OBZFLUDUSNCZKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-aminocyclohexa-1,3-diene-1-carboxylic acid hydrochloride
• IUPAC传统名: gabaculine hydrochloride
• 别名: 5-氨基-1,3-环己二烯-1-羧酸 盐酸盐; 格巴库林 盐酸盐; 3-氨基-2,3-二氢苯甲酸 盐酸盐; 3-Amino-2,3-dihydrobenzoic Acid; D,L-Gabaculine, Hydrochloride; 5-Amino-1,3-cyclohexadiene-1-carboxylic acid hydrochloride; Gabaculine hydrochloride; 3-Amino-2,3-dihydrobenzoic acid hydrochloride; Gabaculine HCl; (±)-3-AMINO-2,3-DIHYDROBENZOIC ACID HYDROCHLORIDE

登记号

• CAS号: 59556-17-1
• EC号: 261-802-6
• MDL号: MFCD00036983
• Beilstein号: 4552667
• PubChem SID: 162092255; 24846106; 24278213
• PubChem CID: 198382

理论计算性质

• Acid pKa: 4.39541
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2484846
• LogD (pH = 7.4): -2.2231877
• Log P: -2.222838
• 摩尔折射率: 39.0114 cm^3
• 极化性: 14.458704 Å^3
• 极化表面积: 63.32 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: White Solid
• 熔点: 198-200°C; 203 °C (dec.)(lit.)

安全信息

• 保存条件: -20°C Freezer; 2-8°C, Desiccate
• RTECS编号: GU4775000
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... GABRG1(2565), GABRG2(2566), GABRG3(2567)

产品相关信息

• 纯度: ≥98%; ≥98.0% (calc. based on dry substance, T); 97%
• 杂质: ~5% water
• Empirical Formula (Hill Notation): C7H9NO2 · HCl

详细说明

MP Biomedicals - 02158857

Hydrochloride
An irreversible potent inhibitor of
γ-aminobutyric acid transaminase.

Sigma Aldrich - A3539

Biochem/physiol Actions
γ-氨基丁酸转氨酶抑制剂。GABA 的构型限制类似物。
包装
50, 250 mg in poly bottle

Sigma Aldrich - 359637

Biochem/physiol Actions
γ-氨基丁酸转氨酶抑制剂。GABA 的构型限制类似物。

Sigma Aldrich - 07710

Biochem/physiol Actions
γ-氨基丁酸转氨酶抑制剂。GABA 的构型限制类似物。
Other Notes
Irreversible inhibitor of bacterial pyridoxal phosphate linked γ-aminobutyric acid/α-ketoglutaric acid transaminase and substrate for γ-aminobutyric acid transaminase1

Toronto Research Chemicals - G111000

An irreversible inhibitor of mouse brain α-aminobutyric acid (GABA)-α-ketoglutarate transaminase.

参考文献

• Metcalf, B.W., Biochem. Pharmacol. , 28 : 1705, (1979).
• Loscher, W., Naunyn-Schmiedeberg's Arch. Pharmacol. , 315 : 119, (1980).
• Loescher, W., et al.: J. Neurochem., 36, 1521 (1981)