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

• ChemBase编号: 133241
• 分子式: C24H24BrNO8
• 平均质量: 534.35326
• 单一同位素质量: 533.06852873
• SMILES: COc1ccccc1NC(=O)c1cc2cc(ccc2cc1OC1C(C(C(C(O1)CO)O)O)O)Br
• Canonical SMILES: OCC1OC(Oc2cc3ccc(cc3cc2C(=O)Nc2ccccc2OC)Br)C(C(C1O)O)O
• InChI: InChI=1S/C24H24BrNO8/c1-32-17-5-3-2-4-16(17)26-23(31)15-9-13-8-14(25)7-6-12(13)10-18(15)33-24-22(30)21(29)20(28)19(11-27)34-24/h2-10,19-22,24,27-30H,11H2,1H3,(H,26,31)
• InChIKey: SISGBWZDEMMSLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-bromo-N-(2-methoxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalene-2-carboxamide
• IUPAC传统名: 7-bromo-N-(2-methoxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalene-2-carboxamide
• 别名: 2-Naphthalenecarboxamide, 7-bromo-3-(β-D-galactopyranosyloxy)-N-(2-methoxyphenyl)-; Naphthol AS-BI β-D-galactopyranoside

登记号

• CAS号: 51349-63-4
• MDL号: MFCD00076133
• PubChem SID: 162227518; 24897602
• PubChem CID: 3524093

理论计算性质

• Acid pKa: 10.732529
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 2.0940528
• LogD (pH = 7.4): 2.0938632
• Log P: 2.0940554
• 摩尔折射率: 126.253 cm^3
• 极化性: 49.977345 Å^3
• 极化表面积: 137.71 Å^2
• 可自由旋转的化学键: 6
• 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 - N2885

Substrates
Histochemical substrate for acid β-galactosidase.