disodium 2-hydroxy-5-[(4-oxo-3-sulfonatocyclohexa-2,5-dien-1-ylidene)(2,3,4,5-tetrabromo-6-carboxyphenyl)methyl]benzene-1-sulfonate

• ChemBase编号: 104660
• 分子式: C20H8Br4Na2O10S2
• 平均质量: 837.99706
• 单一同位素质量: 833.60877502
• SMILES: [Na+].[Na+].OC(=O)c1c(Br)c(Br)c(Br)c(Br)c1/C(=C/1\C=CC(=O)C(=C1)S(=O)(=O)[O-])/c1cc(c(O)cc1)S(=O)(=O)[O-]
• Canonical SMILES: Brc1c(/C(=C/2\C=CC(=O)C(=C2)S(=O)(=O)[O-])/c2ccc(c(c2)S(=O)(=O)[O-])O)c(C(=O)O)c(c(c1Br)Br)Br.[Na+].[Na+]
• InChI: InChI=1S/C20H10Br4O10S2.2Na/c21-16-14(15(20(27)28)17(22)19(24)18(16)23)13(7-1-3-9(25)11(5-7)35(29,30)31)8-2-4-10(26)12(6-8)36(32,33)34;;/h1-6,25H,(H,27,28)(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2
• InChIKey: HXUITPQMHVLBNV-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium 2-hydroxy-5-[(4-oxo-3-sulfonatocyclohexa-2,5-dien-1-ylidene)(2,3,4,5-tetrabromo-6-carboxyphenyl)methyl]benzene-1-sulfonate
• IUPAC传统名: disodium 2-hydroxy-5-[(4-oxo-3-sulfonatocyclohexa-2,5-dien-1-ylidene)(2,3,4,5-tetrabromo-6-carboxyphenyl)methyl]benzenesulfonate; dipotassium 2-hydroxy-5-[(4-oxo-3-sulfonatocyclohexa-2,5-dien-1-ylidene)(2,3,4,5-tetrabromo-6-carboxyphenyl)methyl]benzenesulfonate
• 别名: Phenoltetrabromophthalein-3′,3″-disulfonic acid disodium salt; Sulfobromophthalein disodium salt; Bromosulfalein; BROMOSULPHALEIN; SULFOBROMOPHTHALEIN SODIUM SALT

登记号

• CAS号: 71-67-0
• EC号: 200-761-0
• MDL号: MFCD00012442
• PubChem SID: 162091911; 24851062
• PubChem CID: 16211419

理论计算性质

• 质子受体: 10
• 质子供体: 2
• LogD (pH = 5.5): -1.9389609
• LogD (pH = 7.4): -2.5780513
• Log P: 5.6853013
• 摩尔折射率: 152.7977 cm^3
• 极化性: 55.926147 Å^3
• 极化表面积: 189.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• Acid pKa: -3.007154

分子性质

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: SM8395000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 42/43
• 安全公开号: 22-36/37
• GHS危险品标识: GHS08
• GHS警示词: Danger
• GHS危险声明: H317-H334
• GHS警示性声明: P261-P280-P342 + P311
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 级别: for liver diagnosis; for microscopy (Hist.)
• Empirical Formula (Hill Notation): C20H8Br4Na2O10S2

详细说明

MP Biomedicals - 02156726

Crystalline

Sigma Aldrich - 18360

Application
Reagent for the quantitative determination of proteins.