百里酚酞氨羧络合剂

有货

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货号 (SKU)	包装规格	是否现货	价格	数量
T121942-1g	1g	现货
T121942-5g	5g	现货

基本描述

别名	百里酚酞络合酮
英文别名	starbld0009679 \| T0238 \| MFCD00001619 \| 2-[[5-[1-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxymethyl)amino]acetic acid \| SCHEMBL8647920 \| DTXSID
英文名称	Thymolphthalein complexon
应用	络合指示剂，用于测定钙、锶和钡
运输条件	常规运输
产品介绍	络合指示剂，用于测定钙、锶和钡 Complexometry indicator. For determination of Ca, Sr and Ba

EC号	217-627-2
IUPAC Name	2-[[5-[1-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxymethyl)amino]acetic acid
INCHI	InChI=1S/C38H44N2O12/c1-19(2)24-11-29(21(5)26(35(24)49)13-39(15-31(41)42)16-32(43)44)38(28-10-8-7-9-23(28)37(51)52-38)30-12-25(20(3)4)36(50)27(22(30)6)14-40(17-33(45)46)18-34(47)48/h7-12,19-20,49-50H,13-18H2,1-6H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChi Key	AGXCADFSYJNMEG-UHFFFAOYSA-N
Canonical SMILES	CC1=C(C=C(C(=C1CN(CC(=O)O)CC(=O)O)O)C(C)C)C2(C3=CC=CC=C3C(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)CN(CC(=O)O)CC(=O)O)C
Isomeric SMILES	CC1=C(C=C(C(=C1CN(CC(=O)O)CC(=O)O)O)C(C)C)C2(C3=CC=CC=C3C(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)CN(CC(=O)O)CC(=O)O)C
PubChem CID	112918
分子量	720.78
Reaxy-Rn	1339087

熔点	255 °C
分子量	720.800 g/mol
XLogP3	0.300
氢键供体数Hydrogen Bond Donor Count	6
氢键受体数Hydrogen Bond Acceptor Count	14
可旋转键计数Rotatable Bond Count	16
精确质量Exact Mass	720.289 Da
单同位素质量Monoisotopic Mass	720.289 Da
拓扑极表面积Topological Polar Surface Area	222.000 Å²
重原子数Heavy Atom Count	52
形式电荷Formal Charge	0
复杂度Complexity	1200.000
同位素原子数Isotope Atom Count	0
定义的原子立体中心计数Defined Atom Stereocenter Count	0
未定义的原子立体中心计数Undefined Atom Stereocenter Count	0
定义的键立体中心计数Defined Bond Stereocenter Count	0
未定义的键立体中心计数Undefined Bond Stereocenter Count	0
所有立体化学键的总数The total count of all stereochemical bonds	0
共价键合单元计数Covalently-Bonded Unit Count	1

Reaxy-Rn	1339087

Loss on drying	0-10（%）
Absorbance(0.1N NaOH,λ:600.0 - 605.0 nm)(after drying)	≥0.5
Appearance（T121942)	Cream or pink powder or solid
Sensitiveness test	pass