(acetyloxy)methyl 3-{3',6'-bis[(acetyloxy)methoxy]-7'-{3-[(acetyloxy)methoxy]-3-oxopropyl}-5-{[(acetyloxy)methoxy]carbonyl}-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-2'-yl}propanoate

• ChemBase编号: 133409
• 分子式: C42H40O21
• 平均质量: 880.7544
• 单一同位素质量: 880.2062083
• SMILES: CC(=O)OCOc1cc2c(cc1CCC(=O)OCOC(=O)C)C1(c3ccc(cc3C(=O)O1)C(=O)OCOC(=O)C)c1cc(c(cc1O2)OCOC(=O)C)CCC(=O)OCOC(=O)C
• Canonical SMILES: O=C(CCc1cc2c(cc1OCOC(=O)C)Oc1c(C32OC(=O)c2c3ccc(c2)C(=O)OCOC(=O)C)cc(c(c1)OCOC(=O)C)CCC(=O)OCOC(=O)C)OCOC(=O)C
• InChI: InChI=1S/C42H40O21/c1-22(43)52-17-57-34-15-36-32(13-27(34)7-10-38(48)59-19-54-24(3)45)42(31-9-6-29(12-30(31)41(51)63-42)40(50)61-21-56-26(5)47)33-14-28(8-11-39(49)60-20-55-25(4)46)35(16-37(33)62-36)58-18-53-23(2)44/h6,9,12-16H,7-8,10-11,17-21H2,1-5H3
• InChIKey: NTECHUXHORNEGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (acetyloxy)methyl 3-{3',6'-bis[(acetyloxy)methoxy]-7'-{3-[(acetyloxy)methoxy]-3-oxopropyl}-5-{[(acetyloxy)methoxy]carbonyl}-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-2'-yl}propanoate
• IUPAC传统名: (acetyloxy)methyl 3-{3',6'-bis[(acetyloxy)methoxy]-7'-{3-[(acetyloxy)methoxy]-3-oxopropyl}-5-{[(acetyloxy)methoxy]carbonyl}-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl}propanoate
• 别名: BCECF-acetoxymethyl; 2′,7′-bis(2-Carboxyethyl)-5(6)-carboxyfluorescein acetoxymethyl ester Mixed isomers; BCECF-AM solution; Spiro(isobenzofuran-1(3H),9′-(9H)xanthene)-2′,7′-dipropanoic acid; 2′,7′-Bis(2-carboxyethyl)-5(6)-carboxyfluorescein acetoxymethyl ester

登记号

• CAS号: 117464-70-7
• EC号: 200-664-3
• MDL号: MFCD00036969
• PubChem SID: 162227686
• PubChem CID: 53229972

理论计算性质

• 质子受体: 11
• 质子供体: 0
• LogD (pH = 5.5): 3.9376516
• LogD (pH = 7.4): 3.9376516
• Log P: 3.9376516
• 摩尔折射率: 204.8319 cm^3
• 极化性: 81.64762 Å^3
• 极化表面积: 264.39 Å^2
• 可自由旋转的化学键: 27
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: colorless to yellow
• 闪点: 185 °F; 85 °C

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 1; 3
• 危险公开号: 36/37/38
• 安全公开号: 22-26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: ≥90% (HPLC)
• 浓度: 1 mg/mL in DMSO
• 简要说明: Mixture of six isomeric compounds

详细说明

Sigma Aldrich - C8427

General description
Material is an isomeric mixture of lactones, acetates, and AM esters
Other Notes
Membrane-permeable fluorescent probe for cytoplasmic pH.

Sigma Aldrich - B8806

Biochem/physiol Actions
An intracellular fluorescent pH indicator.
Hydrolyzed to BCECF by cytosolic esterases.
Physical form
Solution in 0.1% BCECF AM Ester and 99.9% DMSO