[(2-{4-[(4-nitrophenyl)methoxy]phenyl}ethyl)sulfanyl]methanimidamide; methanesulfonic acid

• ChemBase编号: 154968
• 分子式: C17H21N3O6S2
• 平均质量: 427.49514
• 单一同位素质量: 427.08717741
• SMILES: CS(=O)(=O)O.c1cc(ccc1CCSC(=N)N)OCc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CS(=O)(=O)O.NC(=N)SCCc1ccc(cc1)OCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C16H17N3O3S.CH4O3S/c17-16(18)23-10-9-12-3-7-15(8-4-12)22-11-13-1-5-14(6-2-13)19(20)21;1-5(2,3)4/h1-8H,9-11H2,(H3,17,18);1H3,(H,2,3,4)
• InChIKey: WGIKEBHIKKWJLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-{4-[(4-nitrophenyl)methoxy]phenyl}ethyl)sulfanyl]methanimidamide; methanesulfonic acid
• IUPAC传统名: (2-{4-[(4-nitrophenyl)methoxy]phenyl}ethyl)sulfanylmethanimidamide; methanesulfonic acid
• 别名: 2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl ester, methanesulfonate (1:1); Carbamimidothioic acid; KB-R7943

登记号

• CAS号: 182004-64-4(freebase)
• MDL号: MFCD00952138
• PubChem SID: 162249106
• PubChem CID: 9823846

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4150697
• LogD (pH = 7.4): 1.4820982
• Log P: 3.829603
• 摩尔折射率: 102.7966 cm^3
• 极化性: 34.69438 Å^3
• 极化表面积: 104.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: >10 mg/mL
• 外观: off-white to tan powder

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N)
• 德国WGK号: 3
• 危险公开号: 50
• 安全公开号: 61
• GHS危险品标识: GHS09
• GHS警示词: Warning
• GHS危险声明: H400
• GHS警示性声明: P273
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C16H17N3O3S·CH3SO3H

详细说明

Sigma Aldrich - K4144

Biochem/physiol Actions
KB-R7943 inhibits the reversed Na(+)/Ca(2+) exchanger, NCX. In cardiomyocytes, Ca2+ is released from intracellular stores during contraction, and sequestered again during relaxation. NCX is the primary mechanism that prevents Ca2+ overload due to influx of calcium across the plasma membrane.