5-{bis[(2-hydroxyphenyl)methyl]amino}-2-hydroxybenzoic acid

• ChemBase编号: 105277
• 分子式: C21H19NO5
• 平均质量: 365.37926
• 单一同位素质量: 365.12632271
• SMILES: OC(=O)c1cc(ccc1O)N(Cc1ccccc1O)Cc1ccccc1O
• Canonical SMILES: Oc1ccccc1CN(c1ccc(c(c1)C(=O)O)O)Cc1ccccc1O
• InChI: InChI=1S/C21H19NO5/c23-18-7-3-1-5-14(18)12-22(13-15-6-2-4-8-19(15)24)16-9-10-20(25)17(11-16)21(26)27/h1-11,23-25H,12-13H2,(H,26,27)
• InChIKey: RTYOLBQXFXYMKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{bis[(2-hydroxyphenyl)methyl]amino}-2-hydroxybenzoic acid
• IUPAC传统名: 5-{bis[(2-hydroxyphenyl)methyl]amino}-2-hydroxybenzoic acid
• 别名: 5-[Bis[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-benzoic Acid; LAVENDUSTIN B

登记号

• CAS号: 125697-91-8
• PubChem SID: 162092398
• PubChem CID: 3895

理论计算性质

• Acid pKa: 3.4892752
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 2.8830676
• LogD (pH = 7.4): 1.5235747
• Log P: 4.734436
• 摩尔折射率: 102.9107 cm^3
• 极化性: 38.477425 Å^3
• 极化表面积: 101.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White to Pale Pink Solid
• 熔点: 170-180°C

安全信息

• 保存条件: -20°C Freezer

产品相关信息

• 纯度: 95-97%

详细说明

MP Biomedicals - 02159615

(N,N-bis(2′-Hydroxybenzyl)-3-aminosalicylic acid)
Purity: 95-97%
Tyrosine kinase inhibitor. May also be used as a negative control for Lavendustin A.

Toronto Research Chemicals - L215250

A tyrosine kinase inhibitor. Inhibition is competitive with ATP and is noncompetitive with the peptide.

参考文献

• Onoda, T., et al.: Journal of Natural Products, 52, 6, 1252 (1989)