bis(1,2,3,4-tetrahydroisoquinoline-2-carboximidamide); sulfuric acid

• ChemBase编号: 104052
• 分子式: C20H28N6O4S
• 平均质量: 448.53912
• 单一同位素质量: 448.18927441
• SMILES: NC(=N)N1CCc2c(C1)cccc2.NC(=N)N1CCc2c(C1)cccc2.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.NC(=N)N1CCc2c(C1)cccc2.NC(=N)N1CCc2c(C1)cccc2
• InChI: InChI=1S/2C10H13N3.H2O4S/c2*11-10(12)13-6-5-8-3-1-2-4-9(8)7-13;1-5(2,3)4/h2*1-4H,5-7H2,(H3,11,12);(H2,1,2,3,4)
• InChIKey: CAYGYVYWRIHZCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(1,2,3,4-tetrahydroisoquinoline-2-carboximidamide); sulfuric acid
• IUPAC传统名: bis(debrisoquin); sulfuric acid
• 别名: Isocaramidine Sulfate; Declinax; Tendor; 3,4-Dihydro-2(1H)-Isoquinolinecarboximidamide Sulfate (2:1); DEBRISOQUIN SULFATE; 3,4-Dihydro-2(1H)-isoquinolinecarboximidamide; Debrisoquin sulfate; Ro 5-33071; Debrisoquine sulfate

登记号

• CAS号: 581-88-4
• EC号: 209-472-4
• MDL号: MFCD00153791
• PubChem SID: 24277710; 162091393
• PubChem CID: 11391

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.348339
• LogD (pH = 7.4): -1.347392
• Log P: 1.067108
• 摩尔折射率: 63.8503 cm^3
• 极化性: 19.882635 Å^3
• 极化表面积: 53.11 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: soluble20 mg/mL (with heat)
• 熔点: 273-275°C

安全信息

• 保存条件: 0°C
• RTECS编号: NW7010000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22; R:22
• 安全公开号: 26-36; S:36/37/39
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 99%
• 线性分子式: C20H26N6 · H2SO4

详细说明

MP Biomedicals - 02154278

White solid mp 273-275°C (dec) Soluble in water: 2.9 g/100ml Purity: 99%

Sigma Aldrich - D1306

Biochem/physiol Actions
Its metabolite may induce Parkinsonism.
Substrates
A substrate for cytochrome P450 CYP2D6;1,2 an indicator for genetic polymorphism in cytochrome P450.3