2,5-dioxopyrrolidin-1-yl 3',6'-bis(dimethylamino)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylate

• ChemBase编号: 131765
• 分子式: C29H25N3O7
• 平均质量: 527.5247
• 单一同位素质量: 527.16925016
• SMILES: CN(C)c1ccc2c(c1)Oc1cc(ccc1C12c2ccc(cc2C(=O)O1)C(=O)ON1C(=O)CCC1=O)N(C)C
• Canonical SMILES: O=C1CCC(=O)N1OC(=O)c1ccc2c(c1)C(=O)OC12c2ccc(cc2Oc2c1ccc(c2)N(C)C)N(C)C
• InChI: InChI=1S/C29H25N3O7/c1-30(2)17-6-9-21-23(14-17)37-24-15-18(31(3)4)7-10-22(24)29(21)20-8-5-16(13-19(20)28(36)38-29)27(35)39-32-25(33)11-12-26(32)34/h5-10,13-15H,11-12H2,1-4H3
• InChIKey: CXYYHBMOVJJZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxopyrrolidin-1-yl 3',6'-bis(dimethylamino)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
• IUPAC传统名: 2,5-dioxopyrrolidin-1-yl 3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
• 别名: 5(6)-Carboxytetramethylrhodamine N-hydroxysuccinimide ester; 5(6)-Carboxytetramethylrhodamine N-succinimidyl ester

登记号

• CAS号: 150408-83-6
• MDL号: MFCD00077324
• Beilstein号: 8739319
• PubChem SID: 162226042; 24853135; 24892720
• PubChem CID: 12142572

理论计算性质

• Acid pKa: 17.69729
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9230657
• LogD (pH = 7.4): 3.9306326
• Log P: 3.9307294
• 摩尔折射率: 143.9255 cm^3
• 极化性: 53.386314 Å^3
• 极化表面积: 105.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: acetonitrile: soluble; DMF: soluble; methanol: soluble
• 荧光: λex 543 nm; λem 576 nm in methanol; λex 554 nm; λem 584 nm in 0.1 M phosphate pH 8.0

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

• 纯度: ≥70% (coupling to amines); ≥90%
• 适用性: suitable for fluorescence
• 产品线: BioReagent
• Empirical Formula (Hill Notation): C29H25N3O7

详细说明

Sigma Aldrich - 21955

Other Notes
Rhodamine derived label for amine modification and protein conjugation1,2