(acetyloxy)methyl 2-({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-({8-[bis({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]-6-methoxyquinolin-2-yl}methoxy)-4-methylphenyl]amino)acetate

• ChemBase编号: 130882
• 分子式: C38H43N3O18
• 平均质量: 829.75732
• 单一同位素质量: 829.25416155
• SMILES: Cc1ccc(c(c1)OCc1ccc2cc(cc(c2n1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OC)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C
• Canonical SMILES: COc1cc2ccc(nc2c(c1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)COc1cc(C)ccc1N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C
• InChI: InChI=1S/C38H43N3O18/c1-23-7-10-31(40(14-34(46)56-19-52-24(2)42)15-35(47)57-20-53-25(3)43)33(11-23)51-18-29-9-8-28-12-30(50-6)13-32(38(28)39-29)41(16-36(48)58-21-54-26(4)44)17-37(49)59-22-55-27(5)45/h7-13H,14-22H2,1-6H3
• InChIKey: ANRZUBSJAOAXHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (acetyloxy)methyl 2-({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-({8-[bis({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]-6-methoxyquinolin-2-yl}methoxy)-4-methylphenyl]amino)acetate
• IUPAC传统名: (acetyloxy)methyl 2-({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-({8-[bis({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]-6-methoxyquinolin-2-yl}methoxy)-4-methylphenyl]amino)acetate
• 别名: Tetrakis(acetoxymethyl) 8-amino-2-[(2-amino-5-methylphenoxy)methyl]-6-methoxyquinoline-N,N,N′,N′-tetraacetate; 2-[(2-Amino-5-methylphenoxy)methyl]-6-methoxy-8-aminoquinoline-N,N,N′,N′-tetraacetic acid tetrakis(acetoxymethyl ester); 2-{[2-Bis(carboxymethyl)amino-5-methylphenoxy]-methyl}-6-methoxy-8-bis(carboxymethyl)aminoquinoline tetrakis(acetoxymethyl) ester; Quin 2-AM

登记号

• CAS号: 83104-85-2
• MDL号: MFCD00010285
• Beilstein号: 8181991
• PubChem SID: 162225160; 24899332
• PubChem CID: 105103

理论计算性质

• 质子受体: 13
• 质子供体: 0
• LogD (pH = 5.5): 2.2898664
• LogD (pH = 7.4): 2.2910044
• Log P: 2.291019
• 摩尔折射率: 195.3225 cm^3
• 极化性: 78.93035 Å^3
• 极化表面积: 248.23 Å^2
• 可自由旋转的化学键: 30
• 里宾斯基五规则: false

分子性质

理化性质

• 闪点: 113 °C; 235.4 °F

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥90%
• 杂质: <1% ethyl alcohol
• 运输包装: dry ice
• Empirical Formula (Hill Notation): C38H43N3O18

详细说明

Sigma Aldrich - 862150

Application
Fluorescent, highly selective calcium-ion indicator.1

Sigma Aldrich - Q4875

Application
Cell permeable fluorescent probe for Ca2+ that gives a large shift in the UV absorption spectrum and a 20-fold increase in fluorescence upon Ca2+ binding