disodium 5-methyl-2-({4-[(4-methyl-2-sulfonatophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)benzene-1-sulfonate

• ChemBase编号: 109750
• 分子式: C28H20N2Na2O8S2
• 平均质量: 622.57654
• 单一同位素质量: 622.04564617
• SMILES: [Na+].[Na+].Cc1cc(c(Nc2c3C(=O)c4ccccc4C(=O)c3c(Nc3c(cc(C)cc3)S(=O)(=O)[O-])cc2)cc1)S(=O)(=O)[O-]
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)[O-])Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccc(cc1S(=O)(=O)[O-])C.[Na+].[Na+]
• InChI: InChI=1S/C28H22N2O8S2.2Na/c1-15-7-9-19(23(13-15)39(33,34)35)29-21-11-12-22(30-20-10-8-16(2)14-24(20)40(36,37)38)26-25(21)27(31)17-5-3-4-6-18(17)28(26)32;;/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2
• InChIKey: FPAYXBWMYIMERV-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium 5-methyl-2-({4-[(4-methyl-2-sulfonatophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)benzene-1-sulfonate
• IUPAC传统名: dipotassium 5-methyl-2-({4-[(4-methyl-2-sulfonatophenyl)amino]-9,10-dioxoanthracen-1-yl}amino)benzenesulfonate; disodium 5-methyl-2-({4-[(4-methyl-2-sulfonatophenyl)amino]-9,10-dioxoanthracen-1-yl}amino)benzenesulfonate
• 别名: ACID GREEN; Acid Green 25

登记号

• CAS号: 4403-90-1
• EC号: 224-546-6
• MDL号: MFCD00001193
• PubChem SID: 162089321; 24852842
• PubChem CID: 20431
• Color Index Number: 61570

理论计算性质

• Acid pKa: -2.560869
• 质子受体: 10
• 质子供体: 2
• LogD (pH = 5.5): 3.03442
• LogD (pH = 7.4): 3.0344162
• Log P: 3.7758904
• 摩尔折射率: 147.2074 cm^3
• 极化性: 57.33167 Å^3
• 极化表面积: 172.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 235-238 °C(lit.)
• 紫外吸收波长: λmax 608 nm; λmax 642 nm (2nd)

安全信息

• RTECS编号: DB5044000
• 德国WGK号: 2
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H319
• GHS警示性声明: P305 + P351 + P338
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 主要成分: Dye content, 75%
• Empirical Formula (Hill Notation): C28H20N2Na2O8S2

详细说明

MP Biomedicals - 05212433

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 214566

包装
50 g in glass bottle