5-(piperazine-1-sulfonyl)isoquinoline hydrochloride

• ChemBase编号: 131784
• 分子式: C13H16ClN3O2S
• 平均质量: 313.80304
• 单一同位素质量: 313.06517545
• SMILES: c1cc2cnccc2c(c1)S(=O)(=O)N1CCNCC1.Cl
• Canonical SMILES: O=S(=O)(c1cccc2c1ccnc2)N1CCNCC1.Cl
• InChI: InChI=1S/C13H15N3O2S.ClH/c17-19(18,16-8-6-14-7-9-16)13-3-1-2-11-10-15-5-4-12(11)13;/h1-5,10,14H,6-9H2;1H
• InChIKey: MBZNIYPWRIDBOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(piperazine-1-sulfonyl)isoquinoline hydrochloride
• IUPAC传统名: 5-(piperazine-1-sulfonyl)isoquinoline hydrochloride
• 别名: 1-(5-Isoquinolinesulfonyl)piperazine hydrochloride; HA-100; 1-(5-Isoquinolinylsulfonyl)piperazine MonoHydrochloride; HA-100 Hydrochloride; 1-(5-Isoquinolinesulfonyl)piperazine Hydrochloride

登记号

• CAS号: 141543-63-7; 84468-24-6
• MDL号: MFCD00132901
• PubChem SID: 24278487; 162226061
• PubChem CID: 9839820

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4023747
• LogD (pH = 7.4): 0.06387309
• Log P: 0.2625047
• 摩尔折射率: 73.058 cm^3
• 极化性: 30.375748 Å^3
• 极化表面积: 62.3 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; Warm Water
• 外观: Pale Yellow Solid
• 熔点: >240°C (dec.)

安全信息

• 保存条件: Refrigerator
• RTECS编号: TM0862600
• 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
• 保存温度: -20°C

药理学性质

• 相关基因信息: human ... MYLK(4638), MYLK2(85366)

详细说明

Sigma Aldrich - I1392

Analysis Note
Actual content given on the label
Biochem/physiol Actions
Inhibitor of PKA, PKC and myosin light chain kinase.
Quality
HCl content may vary.

Toronto Research Chemicals - I891000

Exhibited potent inhibition toward protein kinase C and cyclic nucleotide dependent protein kinases.

参考文献

• Hidaka, H., et al.: Mol. Pharmacology, 32, 7 (1987)