isoquinoline-5-sulfonyl chloride hydrochloride

• ChemBase编号: 92410
• 分子式: C9H7Cl2NO2S
• 平均质量: 264.12838
• 单一同位素质量: 262.95745483
• SMILES: n1cc2cccc(c2cc1)S(=O)(=O)Cl.Cl
• Canonical SMILES: ClS(=O)(=O)c1cccc2c1ccnc2.Cl
• InChI: InChI=1S/C9H6ClNO2S.ClH/c10-14(12,13)9-3-1-2-7-6-11-5-4-8(7)9;/h1-6H;1H
• InChIKey: GZQNTWHQJJVIAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: isoquinoline-5-sulfonyl chloride hydrochloride
• IUPAC传统名: isoquinoline-5-sulfonyl chloride hydrochloride
• 别名: Isoquinoline-5-sulfonyl chloride HCl; isoquinoline-5-sulfonyl chloride hydrochloride; 5-(Chlorosulphonyl)isoquinoline hydrochloride; Isoquinoline-5-sulphonyl chloride hydrochloride 95%; 5-Isoquinolinesulfonyl Chloride Hydrochloride; Isoquinoline-5-sulfonyl Chloride, Hydrochloride

登记号

• CAS号: 84468-15-5; 105627-79-0
• MDL号: MFCD08272853
• PubChem SID: 162079108
• PubChem CID: 13116932

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6886661
• LogD (pH = 7.4): 1.6913192
• Log P: 1.6913532
• 摩尔折射率: 54.5455 cm^3
• 极化性: 22.96216 Å^3
• 极化表面积: 47.03 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; Water
• 外观: White Solid
• 熔点: 173-183°C; 220 - 222°C
• 疏水性(logP): -0.153

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Corrosive/Moisture Sensitive/Keep Cold/Store under Argon; Moisture Sensitive; Store in Freezer

产品相关信息

• 纯度: 95%; 95+%