4-{bis[4-(dimethylamino)phenyl]methyl}-N,N-dimethylaniline

• ChemBase编号: 104233
• 分子式: C25H31N3
• 平均质量: 373.53374
• 单一同位素质量: 373.25179801
• SMILES: CN(C)c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C
• Canonical SMILES: CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C25H31N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18,25H,1-6H3
• InChIKey: OAZWDJGLIYNYMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{bis[4-(dimethylamino)phenyl]methyl}-N,N-dimethylaniline
• IUPAC传统名: 4-{bis[4-(dimethylamino)phenyl]methyl}-N,N-dimethylaniline
• 别名: 4,4′,4′′-Methylidynetris(N,N-dimethylaniline); Leuco Crystal Violet; Leucocrystal Violet; 4,4',4''-Methylidynetris[N,N-dimethylbenzenamine; 4,4',4''-Methylidynetris[N,N-dimethylaniline; 4,4',4''-(Hexamethyltriamino)triphenylmethane; Leuco Basic Violet 3; Leucocrystal Violet; Leucomethyl Green; NSC 7338; Tris[4-(dimethylamino)phenyl]methane; Leuco Gentian Violet; 4,4',4''-Methylidynetris(N,N-dimethylaniline); LEUCOCRYSTAL VIOLET; LEUCO CRYSTAL VIOLET

登记号

• CAS号: 603-48-5
• EC号: 210-043-9
• MDL号: MFCD00008314
• PubChem SID: 24853114; 162091659
• PubChem CID: 69048

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.529054
• LogD (pH = 7.4): 5.8060293
• Log P: 5.8099947
• 摩尔折射率: 123.7246 cm^3
• 极化性: 45.83222 Å^3
• 极化表面积: 9.72 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

• 外观: powder
• 熔点: 175-177 °C(lit.); 175-177°C
• 紫外吸收波长: λmax 260 nm

安全信息

• 保存条件: Room Temperature (15-30°C), 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: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 线性分子式: CH[C6H4N(CH3)2]3

详细说明

Sigma Aldrich - 219215

Caution
Photo-ionization can cause color variations
包装
5, 25 g in glass bottle

Toronto Research Chemicals - L330200

A metabolite of Gentian Violet in seafood products.

参考文献

• Rushing, L., et al.: J. Chromatogr., 700, 223 (1997)
• Ohtsu, H., et al.: J. Med. Chem., 45, 5037 (1997)
• Yin, D., et al.: Mol. Pharmacol., 63, 211 (1997)