2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

• ChemBase编号: 5281
• 分子式: C19H30O4
• 平均质量: 322.4391
• 单一同位素质量: 322.21440944
• SMILES: O=C1C(=C(OC)C(=O)C(=C1C)CCCCCCCCCC)OC
• Canonical SMILES: CCCCCCCCCCC1=C(C)C(=O)C(=C(C1=O)OC)OC
• InChI: InChI=1S/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3
• InChIKey: VMEGFMNVSYVVOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
• IUPAC传统名: decylubiquinone
• 别名: 2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione; 2,3-Dimethoxy-5-methyl-6-decyl-1,4-benzoquinone; DECYLUBIQUINONE; 2,3-Dimethoxy-5-methyl--6-decyl-1,4-benzoquinone; Decylubiquinone

登记号

• CAS号: 55486-00-5
• MDL号: MFCD00083306
• PubChem SID: 24894169; 99444111; 160968710
• PubChem CID: 2971

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.004672
• LogD (pH = 7.4): 5.004672
• Log P: 5.004672
• 摩尔折射率: 94.5892 cm^3
• 极化性: 36.04072 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.72
• LOG S: -4.87
• 溶解度: 4.40e-03 g/l

分子性质

安全信息

• 保存条件: 0°C, Desiccate, Protect from light
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: 98%

详细说明

MP Biomedicals - 02195041

Purity: 98%
A synthetic substrate of cytochrome bf.

DrugBank - DB07640

Drug information: experimental

Sigma Aldrich - D7911

General description
Mitochondrial permeability transition pore (MPTP) inhibitor.
Ubiquinone analog.

参考文献

• Rich, P.R., et al., Biochim. Biophys. Acta. , 892 : 138 (1987).