[(4-methoxyphenyl)(oxan-4-yl)sulfanylidene-λ5-phosphanyl]sulfanide; dichloromethane; morpholin-4-ium

• ChemBase编号: 153258
• 分子式: C17H28Cl2NO3PS2
• 平均质量: 460.418881
• 单一同位素质量: 459.06252775
• SMILES: COc1ccc(cc1)P(=S)(C1CCOCC1)[S-].C1COCC[NH2+]1.C(Cl)Cl
• Canonical SMILES: C1COCC[NH2+]1.COc1ccc(cc1)P(=S)(C1CCOCC1)[S-].ClCCl
• InChI: InChI=1S/C12H17O2PS2.C4H9NO.CH2Cl2/c1-13-10-2-4-11(5-3-10)15(16,17)12-6-8-14-9-7-12;1-3-6-4-2-5-1;2-1-3/h2-5,12H,6-9H2,1H3,(H,16,17);5H,1-4H2;1H2
• InChIKey: HCHSTNNSCAKCOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methoxyphenyl)(oxan-4-yl)sulfanylidene-λ^5-phosphanyl]sulfanide; dichloromethane; morpholin-4-ium
• IUPAC传统名: [(4-methoxyphenyl)(oxan-4-yl)sulfanylidene-λ^5-phosphanyl]sulfanide; methylene chloride; morpholin-4-ium
• 别名: P-(4-Methoxyphenyl)-P-4-morpholinyl-phosphinodithioic acid; compound with morpholine (1:1); morpholin-4-ium 4-methoxyphenyl(morpholino) phosphinodithioate dichloromethane complex; GYY4137 Dichloromethane complex

登记号

• PubChem SID: 162247397
• PubChem CID: 71311624

理论计算性质

• Acid pKa: 9.232277
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1211226
• LogD (pH = 7.4): 2.1150982
• Log P: 2.1212
• 摩尔折射率: 80.2603 cm^3
• 极化性: 32.051258 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥3 mg/mL
• 外观: white to tan powder

安全信息

• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C11H16NO2PS2 · C4H9NO · xCH2Cl2

详细说明

Sigma Aldrich - SML0100

Biochem/physiol Actions
GYY4137 is a small molecule releaser of H2S with vasodilator and antihypertensive activity. H2S has been found to be an important biological mediator with multiple effects on neuromodulation, hypertension, inflammation, and vascular tone. GYY4137 should prove useful in the study of the many and varied biological effects of H2S.