o-Cresolphthalein Complexone CAS#: 2411-89-4; ChemWhat Code: 96392
Identification
| Product Name | o-Cresolphthalein Complexone |
| IUPAC Name | 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 |
| Molecular Structure |  |
| CAS Registry Number | 2411-89-4 |
| EINECS Number | 219-318-8 |
| MDL Number | MFCD00005911 |
| Beilstein Registry Number | 636.610 |
| Synonyms | 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)- |
| Molecular Formula | C32H32N2O12 |
| Molecular Weight | 636.6 |
| InChI | InChI=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 Key | IYZPEGVSBUNMBE-UHFFFAOYSA-N |
| SMILES | CC1=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
| Appearance | White to light yellow powder |
| Melting Point, °C | Solvent (Melting Point) |
| 186 | H2O |
| 186 | ethanol |
Spectra
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm | Ext./Abs. Coefficient, l·mol-1cm-1 |
| Spectrum | water | |||
| Spectrum | H2O | 330 – 810 nm | ||
| Absorption maxima | 580 | 820 | ||
| Spectrum | H2O | 360 – 590 nm, Tetra-Anion. | ||
| Spectrum | H2O | 350 – 590 nm, Penta-Anion. | ||
| Spectrum | H2O | 550 – 600 nm, Hexa-Anion. |
Route of Synthesis (ROS)
| Conditions | Yield |
| 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 Statements | Not Classified |
Source: European Chemicals Agency (ECHA)
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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
| Transportation | Store at 2-8℃ for a long time |
| HS Code | |
| Storage | Store at 2-8℃ for a long time |
| Shelf Life | 1 year |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 636.612 |
| logP | 1.858 |
| HBA | 12 |
| HBD | 6 |
| Matching Lipinski Rules | 1 |
| Veber rules component | |
| Polar Surface Area (PSA) | 222.44 |
| Rotatable Bond (RotB) | 14 |
| Matching Veber Rules | 0 |
| 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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