5-[2-({3-[(2,5-dioxopyrrolidin-1-yl)oxy]-3-oxopropyl}sulfanyl)acetamido]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

• ChemBase编号: 158615
• 分子式: C29H22N2O10S
• 平均质量: 590.55738
• 单一同位素质量: 590.09951591
• SMILES: c1cc(c(cc1NC(=O)CSCCC(=O)ON1C(=O)CCC1=O)C(=O)O)c1c2ccc(cc2oc2cc(=O)ccc12)O
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(=O)O)c1c2ccc(=O)cc2oc2c1ccc(c2)O)CSCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C29H22N2O10S/c32-16-2-5-19-22(12-16)40-23-13-17(33)3-6-20(23)28(19)18-4-1-15(11-21(18)29(38)39)30-24(34)14-42-10-9-27(37)41-31-25(35)7-8-26(31)36/h1-6,11-13,32H,7-10,14H2,(H,30,34)(H,38,39)
• InChIKey: CBYGNGZRFGVXDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-({3-[(2,5-dioxopyrrolidin-1-yl)oxy]-3-oxopropyl}sulfanyl)acetamido]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
• IUPAC传统名: 5-[2-({3-[(2,5-dioxopyrrolidin-1-yl)oxy]-3-oxopropyl}sulfanyl)acetamido]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• 别名: Fluorescein 5-carbamoylmethylthiopropanoic acid NHS ester; Fluorescein-5-EX N-hydroxysuccinimide ester

登记号

• PubChem SID: 162252751
• PubChem CID: 58108381

理论计算性质

• Acid pKa: 3.5703301
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -0.23595443
• LogD (pH = 7.4): -2.519212
• Log P: 1.445232
• 摩尔折射率: 162.1428 cm^3
• 极化性: 56.69868 Å^3
• 极化表面积: 176.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO or DMF: soluble

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

产品相关信息

• 运输包装: wet ice
• Mol. Weight: mol wt 590.56
• Empirical Formula (Hill Notation): C29H22N2O10S