1-[(2-hydroxyethyl)amino]-4-(methylamino)-9,10-dihydroanthracene-9,10-dione

• ChemBase编号: 158751
• 分子式: C17H16N2O3
• 平均质量: 296.32054
• 单一同位素质量: 296.11609238
• SMILES: CNc1ccc(c2c1C(=O)c1ccccc1C2=O)NCCO
• Canonical SMILES: OCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC
• InChI: InChI=1S/C17H16N2O3/c1-18-12-6-7-13(19-8-9-20)15-14(12)16(21)10-4-2-3-5-11(10)17(15)22/h2-7,18-20H,8-9H2,1H3
• InChIKey: NLXFWUZKOOWWFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-hydroxyethyl)amino]-4-(methylamino)-9,10-dihydroanthracene-9,10-dione
• IUPAC传统名: C.I. disperse blue 3
• 别名: 1-[(2-hydroxyethyl)amino]-4-(methylamino)-9,10-anthracenedione; NSC 64753; Serisol Brilliant Blue BGN 300; 1-(2-Hydroxyethylamino)-4-(methylamino)anthraquinone; Disperse Blue 3; 1-((2-hydroxyethyl)amino)-4-(methylamino)-9,10-anthracenedione

登记号

• CAS号: 2475-46-9; 86722-66-9
• EC号: 219-604-2
• MDL号: MFCD00001199
• PubChem SID: 162252887; 24852910
• PubChem CID: 17191
• Color Index Number: 61505

理论计算性质

• Acid pKa: 15.588382
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4556558
• LogD (pH = 7.4): 2.4739223
• Log P: 2.4741604
• 摩尔折射率: 87.8309 cm^3
• 极化性: 31.727222 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 紫外吸收波长: λmax 594 nm; λmax 640 nm (2nd)

安全信息

• RTECS编号: CB7350000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-43
• 安全公开号: 36/37
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H302-H317-H400
• GHS警示性声明: P273-P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: 98%
• 主要成分: Dye content, 20%
• Empirical Formula (Hill Notation): C17H16N2O3

详细说明

Sigma Aldrich - 215651

包装
50 g in glass bottle

Toronto Research Chemicals - H825260

Nonoxidative coloring agent for semipermanent coloring of keratin fibers such as hair and wool.

参考文献

• Chen, C., et al.: Science, 279, 851 (1998)
• Nitz, M., et al.: Chembiochem., 4, 272 (1998)