N-(4-chloro-2,5-dimethoxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalene-2-carboxamide

• ChemBase编号: 133627
• 分子式: C25H26ClNO9
• 平均质量: 519.92824
• 单一同位素质量: 519.1296091
• SMILES: COc1cc(c(cc1Cl)OC)NC(=O)c1cc2ccccc2cc1OC1C(C(C(C(O1)CO)O)O)O
• Canonical SMILES: OCC1OC(Oc2cc3ccccc3cc2C(=O)Nc2cc(OC)c(cc2OC)Cl)C(C(C1O)O)O
• InChI: InChI=1S/C25H26ClNO9/c1-33-18-10-16(19(34-2)9-15(18)26)27-24(32)14-7-12-5-3-4-6-13(12)8-17(14)35-25-23(31)22(30)21(29)20(11-28)36-25/h3-10,20-23,25,28-31H,11H2,1-2H3,(H,27,32)
• InChIKey: UJPWFVGXQNDAFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-2,5-dimethoxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalene-2-carboxamide
• IUPAC传统名: N-(4-chloro-2,5-dimethoxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalene-2-carboxamide
• 别名: 2-(β-D-Galactosidoxy)naphthalene-3-carboxylic acid (2,5-dimethoxy-4-chloroanilide; Naphthol AS-LC β-D-galactoside; 2-(β-D-Galactosidoxy)naphthol AS-LC

登记号

• CAS号: 94123-05-4
• MDL号: MFCD00056617
• PubChem SID: 162227904; 24895080
• PubChem CID: 4083260

理论计算性质

• Acid pKa: 9.959189
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): 1.7716618
• LogD (pH = 7.4): 1.7705387
• Log P: 1.7716761
• 摩尔折射率: 129.8982 cm^3
• 极化性: 51.62305 Å^3
• 极化表面积: 146.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

详细说明

Sigma Aldrich - G2000

Substrates
Substrate for the histochemical demonstration of galactosidase.