1-[2-(isoquinoline-5-sulfonamido)ethyl]guanidine hydrochloride

• ChemBase编号: 131572
• 分子式: C12H16ClN5O2S
• 平均质量: 329.80574
• 单一同位素质量: 329.07132346
• SMILES: c1cc2cnccc2c(c1)S(=O)(=O)NCCNC(=N)N.Cl
• Canonical SMILES: NC(=N)NCCNS(=O)(=O)c1cccc2c1ccnc2.Cl
• InChI: InChI=1S/C12H15N5O2S.ClH/c13-12(14)16-6-7-17-20(18,19)11-3-1-2-9-8-15-5-4-10(9)11;/h1-5,8,17H,6-7H2,(H4,13,14,16);1H
• InChIKey: GUGJQAFPKZZOIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(isoquinoline-5-sulfonamido)ethyl]guanidine hydrochloride
• IUPAC传统名: 1-[2-(isoquinoline-5-sulfonamido)ethyl]guanidine hydrochloride
• 别名: N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide hydrochloride; HA-1004 hydrochloride; N-[2-[(Aminoiminomethyl)amino]ethyl]-5-isoquinolinesulfonamide Monohydrochloride; HA 1004 Hydrochloride; N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide Hydrochloride

登记号

• CAS号: 92564-34-6
• MDL号: MFCD00069285
• PubChem SID: 24895056; 162225850
• PubChem CID: 6917872

理论计算性质

• Acid pKa: 10.048164
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.972689
• LogD (pH = 7.4): -2.8494208
• Log P: -0.9000623
• 摩尔折射率: 86.0703 cm^3
• 极化性: 30.744589 Å^3
• 极化表面积: 120.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: ethanol: soluble10 mg/mL; H2O: soluble10 mM; Water
• 外观: White Crystalline Solid; white powder
• 熔点: 235-236°C (dec.)

安全信息

• 保存条件: -20°C Freezer
• 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: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)

详细说明

Sigma Aldrich - G1274

Biochem/physiol Actions
Shown to be an intracellular calcium antagonist. Reported to induce neurite formation.

Toronto Research Chemicals - G835000

A novel calcium antagonist and vasodilator with no effect on cardiac function.

参考文献

• Hidaka, H., et al.: J. of Pharm. and Exp. Therapeutics, 231, 1, 141 (1984)