N-methyl-2,3-diphenyl-2,5-dihydro-1,2,4-thiadiazol-5-imine hydrobromide

• ChemBase编号: 155742
• 分子式: C15H14BrN3S
• 平均质量: 348.26076
• 单一同位素质量: 347.00918046
• SMILES: C/N=c\1/nc(n(s1)c1ccccc1)c1ccccc1.Br
• Canonical SMILES: C/N=c\1/nc(n(s1)c1ccccc1)c1ccccc1.Br
• InChI: InChI=1S/C15H13N3S.BrH/c1-16-15-17-14(12-8-4-2-5-9-12)18(19-15)13-10-6-3-7-11-13;/h2-11H,1H3;1H
• InChIKey: YJYGOWVFDGULLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2,3-diphenyl-2,5-dihydro-1,2,4-thiadiazol-5-imine hydrobromide
• IUPAC传统名: N-methyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine hydrobromide
• 别名: N-(2,3-diphenyl-1,2,4-thiadiazol-5-(2H)-ylidene)methanamine hydrobromide; SCH-202676 hydrobromide

登记号

• MDL号: MFCD06671539
• PubChem SID: 24278706; 162249880
• PubChem CID: 11957689

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9627674
• LogD (pH = 7.4): 3.994192
• Log P: 3.9946077
• 摩尔折射率: 90.5726 cm^3
• 极化性: 30.403028 Å^3
• 极化表面积: 27.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble40 mg/mL; H2O: insoluble
• 熔点: 240.0-240.8 °C(lit.)

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: 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

产品相关信息

• 纯度: 98%
• Empirical Formula (Hill Notation): C15H16BrN3S

详细说明

Sigma Aldrich - S4063

Biochem/physiol Actions
Allosteric agonist and antagonist of G-protein coupled receptors (GPCRs).
General description
Shown to modulate radioligand binding to various GPCRs including the human μ-, δ-, and κ-opiod, α- and β-adrenergic, muscarinic M1 and M2, and dopaminergic D1 and D2 receptors. Modulation is G-protein independent and is both selective and reversible.