4-{13-methyl-4,6-dioxa-11,12-diazatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10,12-pentaen-10-yl}aniline hydrochloride

• ChemBase编号: 133820
• 分子式: C17H16ClN3O2
• 平均质量: 329.78084
• 单一同位素质量: 329.09310445
• SMILES: CC1=NN=C(c2cc3c(cc2C1)OCO3)c1ccc(cc1)N.Cl
• Canonical SMILES: Nc1ccc(cc1)C1=NN=C(Cc2c1cc1OCOc1c2)C.Cl
• InChI: InChI=1S/C17H15N3O2.ClH/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11;/h2-5,7-8H,6,9,18H2,1H3;1H
• InChIKey: RUBSCPARMVJNKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{13-methyl-4,6-dioxa-11,12-diazatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10,12-pentaen-10-yl}aniline hydrochloride
• IUPAC传统名: 4-{13-methyl-4,6-dioxa-11,12-diazatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10,12-pentaen-10-yl}aniline hydrochloride
• 别名: 1-(4-Aminophenyl)-4-methyl-7,8-methylenedioxy-5H-2,3-benzodiazepine hydrochloride; GYKI 52466 hydrochloride

登记号

• CAS号: 192065-56-8
• MDL号: MFCD00153803
• PubChem SID: 162228097; 24277984
• PubChem CID: 10042240

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2606878
• LogD (pH = 7.4): 2.2630124
• Log P: 2.2630422
• 摩尔折射率: 84.4737 cm^3
• 极化性: 31.58339 Å^3
• 极化表面积: 69.2 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: 0.1 M HCl: soluble0.68 mg/mL; DMSO: soluble0.39 mg/mL; ethanol: soluble0.4 mg/mL; H2O: >10 mg/mL; methanol: soluble1 mg/mL
• 外观: yellow solid

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 22-26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 相关基因信息: human ... GRIA1(2890), GRIA2(2891), GRIA3(2892), GRIA4(2893)

产品相关信息

• 纯度: ≥98% (HPLC)

详细说明

Sigma Aldrich - G119

Biochem/physiol Actions
Selective allosteric AMPA receptor antagonist; anti-convulsant; skeletal muscle relaxant.
Legal Information
Sold under exclusive license from the Institute for Drug Research Ltd., Budapest, Hungary.