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

• ChemBase ID: 103133
• Molecular Formular: C32H32N2O12
• Molecular Mass: 636.60268
• Monoisotopic Mass: 636.19552447
• SMILES: Cc1c(O)c(CN(CC(=O)O)CC(=O)O)cc(c1)C1(OC(=O)c2c1cccc2)c1cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c1
• Canonical SMILES: OC(=O)CN(Cc1cc(cc(c1O)C)C1(OC(=O)c2c1cccc2)c1cc(C)c(c(c1)CN(CC(=O)O)CC(=O)O)O)CC(=O)O
• 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)(H,39,40)(H,41,42)
• InChIKey: IYZPEGVSBUNMBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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
• IUPAC Traditional name: [({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
• Synonyms: METALPHTHALEIN I; o-Cresolphthalein-3′,3′′-bis-methyleneiminodiacetic acid; o-Cresolphthalexon; Metal phthalein; Phthalein purple; Xylenylphthalein-bisiminodiacetic acid; o-Cresolphthalein-3',3''-bis-methyleneiminodiacetic acid; o-CRESOLPHTHALEIN COMPLEXONE; o-Cresolphthalein Complexone; Phthalein complexone; o-Cresolphthalein complexone, indicator grade; 二甲苯酞-双亚氨基二乙酸; 邻甲酚酞-3′,3′′-双甲基亚氨基二乙酸; 邻甲酚酞络合剂; 酞紫; 金属酞; 邻甲酚酞络合酮; 邻甲酚酞络合酮, 指示剂级

Database IDs

• CAS Number: 2411-89-4
• EC Number: 219-318-8
• MDL Number: MFCD00005911
• Beilstein Number: 381994
• PubChem SID: 162103114; 24883072; 24898682
• PubChem CID: 75485

CALCULATED PROPERTIES

• Acid pKa: 1.9162389
• H Acceptors: 13
• H Donor: 6
• LogD (pH = 5.5): -7.1369123
• LogD (pH = 7.4): -9.696916
• Log P: -2.7266533
• Molar Refractivity: 162.5435 cm^3
• Polarizability: 61.635426 Å^3
• Polar Surface Area: 222.44 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: white powder
• Melting Point: 181-185 °C (dec.)(lit.); 181-185°C; ca 198°C dec.
• Absorption Wavelength: λmax 377 nm (2nd); λmax 575 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: indicator (for complexometry)
• Ignition Residue: ~1%
• Empirical Formula (Hill Notation): C32H32N2O12

DETAILS

MP Biomedicals - 05201367

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02150723

Reagent for determination of calcium in serum.

Sigma Aldrich - 188190

Packaging
25 g in glass bottle

Sigma Aldrich - 64000

General description
Visit our Titration Center to learn more.
Other Notes
Indicator for the complexometric titration of Mg, Ca, Sr, Ba and SO42-,1; Reagent for the determination of serum calcium2,3; Metallochromic ligand for chelation ion chromatography of trace metal ions4

Sigma Aldrich - P5631

包装
1, 5, 10, 25, 100 g in glass bottle

REFERENCES

• Indicator for complexometric titration of Mg, Ca, Sr and Ba: Helv. Chim. Acta, 72, 113 (1954).