o-Cresolphthalein Complexone CAS#: 2411-89-4; 凯望编码 (ChemWhat Code): 96392

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名o-Cresolphthalein Complexone
IUPAC Name2-[[5-[1-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxy-3-methylphenyl]methyl-(carboxymethyl)amino]acetic acid
分子结构o-Cresolphthalein-Complexone-CAS-2411-89-4
CAS编号 2411-89-4
EINECS Number219-318-8
MDL NumberMFCD00005911
Beilstein Registry Number636.610
别名2411-89-4
o-Cresolphthalexon
Cresolphthalexon
2-Cresolphthalexon
O-Cresolphthalexone
metalphthalein
UNII-A4P6737I7F
EINECS 219-318-8
NSC 298195
NSC-298195
DTXSID5062392
Glycine, N,N’-[(3-oxo-1(3H)-isobenzofuranylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-
3,3′-BIS(N,N-BIS(CARBOXYMETHYL)AMINOMETHYL)-O-CRESOLPHTHALEIN
Glycine, N,N’-((3-oxo-1(3H)-isobenzofuranylidene)bis((6-hydroxy-5-methyl-3,1-phenylene)methylene))bis(N-(carboxymethyl)-
N,N’-((3-Oxo-1(3H)-isobenzofuranylidene)bis((6-hydroxy-5-methyl-3,1-phenylene)methylene))bis(N-(carboxymethyl)glycine
N,N’-((3-OXO-1(3H)-ISOBENZOFURANYLIDENE)BIS((6-HYDROXY-5-METHYL-3,1-PHENYLENE)METHYLENE))BIS(N-(CARBOXYMETHYL)GLYCINE)
ortho-cresolphthalexon
oCresolphthalein complexon
oCresolphthalein complexone
DTXCID2037007
3,3’Bis(N,Ndi(carboxymethyl)aminomethyl)ocresolphthalein
1,3Dihydro3oxoisobenzofuran1ylidenebis(6hydroxy5methylmphenylenemethylenenitrilo)tetraacetic acid
219-318-8
Glycine, N,N'((3oxo1(3H)isobenzofuranylidene)bis((6hydroxy5methyl3,1phenylene)methylene))bis(N(carboxymethyl)
N,N'((3Oxo1(3H)isobenzofuranylidene)bis((6hydroxy5methyl3,1phenylene)methylene))bis(N(carboxymethyl)glycine
N,N’-((3-oxo-1(3H)-isobenzofuranylidene)bis((6-hydroxy-5-methyl-3-,1-phenylene)methylene))bis(N-(carboxymethyl)glycine)
Phthalein purple
Metal phthalein
Glycine,N,N’-[(3-oxo-1(3H)-isobenzofuranylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-
MFCD00005911
2-[[5-[1-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxy-3-methylphenyl]methyl-(carboxymethyl)amino]acetic acid
A4P6737I7F
3,3′-Bis(N,N-di(carboxymethyl)aminomethyl)-o-cresolphthalein
Phthalate complexing agent [Chelation indicator]
o-?Cresolphthalein Complexone
Xylenylphthalein-bisiminodiacetic acid
3′,3”-Bis[[bis(carboxymethyl)amino]methyl]-5′,5”-dimethyl-phenolphthalein;N,N’-[(3-Oxo-1(3H)-isobenzofuranylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)glycine];3,3′-Bis[N,N-bis(carboxymethyl)aminomethyl]-o-cresolphthalein;3,3′-Bis[N,N-di(carboxymethyl)aminomethyl]-o-cresolphthalein;
SCHEMBL8654467
o-Cresolphthalein-3′,3”-bis-methyleneiminodiacetic acid
IYZPEGVSBUNMBE-UHFFFAOYSA-N
HY-D0250
NSC298195
AKOS015903248
FP47250
HY-W110896
1,3-Dihydro-3-oxoisobenzofuran-1-ylidenebis(6-hydroxy-5-methyl-m-phenylenemethylenenitrilo)tetra-acetic acid
2-[[5-[1-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methyl-phenyl]-3-oxo-isobenzofuran-1-yl]-2-hydroxy-3-methyl-phenyl]methyl-(carboxymethyl)amino]acetic acid
BS-43771
DB-046353
CS-0010157
CS-0169030
NS00021909
A817106
Q907634
3,N-di(carboxymethyl)aminomethyl]-o-cresolphthalein
F2173-2007
Phenolphthalein,3”-bis[[bis(carboxymethyl)amino]methyl]-5′,5”-dimethyl-
o-Cresolphthalein complexone;Metalphthalein;Xylenylphthaleinbisiminodiacetic acid
2-[({5-[1-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxymethyl)amino]acetic acid
Glycine,N’-[(3-oxo-1(3H)-isobenzofuranylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-
分子式C32H32N2O12
分子量636.6
InChIInChI=1S/C32H32N2O12/c1-17-7-21(9-19(29(17)43)11-33(13-25(35)36)14-26(37)38)32(24-6-4-3-5-23(24)31(45)46-32)22-8-18(2)30(44)20(10-22)12-34(15-27(39)40)16-28(41)42/h3-10,43-44H,11-16H2,1-2H3,(H,35,36)(H,37,38
InChI KeyIYZPEGVSBUNMBE-UHFFFAOYSA-N 
SMILESCC1=CC(=CC(=C1O)CN(CC(=O)O)CC(=O)O)C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C(=C4)C)O)CN(CC(=O)O)CC(=O)O

Physical Data

AppearanceWhite to light yellow powder
Melting Point, °C Solvent (Melting Point)
186H2O
186ethanol

Spectra

Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Comment (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nmExt./Abs. Coefficient, l·mol-1cm-1
Spectrumwater
SpectrumH2O330 – 810 nm
Absorption maxima580820
SpectrumH2O360 – 590 nm, Tetra-Anion.
SpectrumH2O350 – 590 nm, Penta-Anion.
SpectrumH2O550 – 600 nm, Hexa-Anion.

Route of Synthesis (ROS)

Route of Synthesis (ROS) of o-Cresolphthalein Complexone CAS 2411-89-4
Route of Synthesis (ROS) of o-Cresolphthalein Complexone CAS 2411-89-4
ConditionsYield
With N-methylnicotinamide In water; ethylene glycol Kinetics; at 60°C, cresolphthalein, 1.5E-3 moldm-3; Ni(2+), 9E-3 moldm-3; N-methylnicotinamide, 7.5E-2 moldm*-3; H2O : ethylene glycol = 2 : 98; equil. const. given; not isolated; determined by UV;
With 3-acetylaminopyridine In water cresolphthalein, 1.5E-3 moldm-3; Ni(2+), 9E-3 moldm-3; 3-acetylaminopyridine, 7.5E-2 moldm*-3; at temp. from 25 to 80°C; equil. const. given; not isolated; determined by UV;
With 3-acetylaminopyridine In water cresolphthalein, 1.5E-3 mol*dm**-3; Ni(2+), 9E-3 mol*dm**-3; 3-acetylaminopyridine, 7.5E-2 mol*dm**-3; at temp. from 25 to 80°C; H2O : N-methylpyrrolidone = 2 : 98; equil. const. given; not isolated; determined by UV;

Safety and Hazards

GHS Hazard StatementsNot Classified

Source: European Chemicals Agency (ECHA)
License Note: Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: “Source: European Chemicals Agency, http://echa.europa.eu/”. Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
License URL: https://echa.europa.eu/web/guest/legal-notice
Record Name: (1-Cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylamino-morpholino-carbenium hexafluorophosphate
URL: https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/213446
Description: The information provided here is aggregated from the “Notified classification and labelling” from ECHA’s C&L Inventory. Read more: https://echa.europa.eu/information-on-chemicals/cl-inventory-database

Other Data

TransportationStore at 2-8℃ for a long time
HS Code
StorageStore at 2-8℃ for a long time
Shelf Life1 year
Druglikeness
Lipinski rules component
分子量636.612
logP1.858
HBA12
HBD6
Matching Lipinski Rules1
Veber rules component
Polar Surface Area (PSA)222.44
Rotatable Bond (RotB)14
Matching Veber Rules0
Use Pattern
o-Cresolphthalein complexing agent is a metal complexing indicator and also an acid-base indicator. It chelates with calcium and magnesium in an acidic solution to form a purple-red chelate.

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