o-Cresolphthalein Complexone - indicator, for complexometry, used for o-Cresolphthalein Complexone has been used in the estimation of calcium in serum samples based on the reaction of Ca2+ with o-cresolphthalein complexone in an alkaline solution. various

CAS: 2411-89-4 Cat. No.: C106935 Molecular Weight: 636.6 Beilstein Registry Number: 381994 EC Number: 219-318-8

GRADE & PURITY Indicator, for complexometry

Synonyms

Diacetylmethane | o-Cresolphthalexon | DTXSID5062392 | Q907634 | FT-0634254 | 1-Butanol, 3-methyl- | Glycine,N,N'-[(3-oxo-1(3H)-isobenzofuranylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)- | Phthalein purple | 3,N-di(carbox

Storage

Room temperature

Shipped In

Normal

Overview

o-Cresolphthalein Complexone is a pH indicator dye commonly used for the calorimetric determination of calcium in serum.

Specifications

Synonyms

Diacetylmethane | o-Cresolphthalexon | DTXSID5062392 | Q907634 | FT-0634254 | 1-Butanol, 3-methyl- | Glycine, N, N'-[(3-oxo-1(3H)-isobenzofuranylidene)bis[(6-hydroxy-5-methyl-3, 1-phenylene)methylene]]bis[N-(carboxymethyl)- | Phthalein purple | 3, N-di(carbox

Specifications & Purity

indicator, for complexometry

Application

o-Cresolphthalein Complexone has been used in the estimation of calcium in serum samples based on the reaction of Ca2+ with o-cresolphthalein complexone in an alkaline solution.

Storage

Room temperature

Shipped In

Normal

Grade

Indicator

Names and Identifiers

• Pubchem Sid: 488185109
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185109
• Canonical 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
• 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
• InChIKey: IYZPEGVSBUNMBE-UHFFFAOYSA-N
• 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)
• Isomeric 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
• WGK Germany: 3
• Molecular Weight: 636.6
• Beilstein: 381994
• Reaxy-Rn: 381994
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=381994&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Pentacarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Pentacarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pentacarboxylic acids and derivatives
• Alternative Parents: Alpha amino acids Phthalides Benzofuranones Phenylmethylamines Ortho cresols Benzylamines Toluenes Aralkylamines Trialkylamines Amino acids Carboxylic acid esters Lactones Oxacyclic compounds Carboxylic acids Carbonyl compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pentacarboxylic acid or derivatives - Alpha-amino acid - Phthalide - Benzofuranone - Isobenzofuranone - Alpha-amino acid or derivatives - Isocoumaran - Benzylamine - O-cresol - Phenylmethylamine - Aralkylamine - Toluene - Phenol - Benzenoid - Monocyclic benzene moiety - Amino acid - Lactone - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Oxacycle - Organoheterocyclic compound - Carboxylic acid - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 181°C
• Molecular Weight: 636.600 g/mol
• XLogP3: -2.000
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 14
• Exact Mass: 636.196 Da
• Monoisotopic Mass: 636.196 Da
• Topological Polar Surface Area: 222.000 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 1050.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Zhang Lu, Li Yingying, Wei Fang, Liu Hang, Wang Yushuai, Zhao Weiman, Dong Zhiyong, Ma Tao, Wang Qingqing.  (2020)  Transdermal Delivery of Salmon Calcitonin Using a Dissolving Microneedle Array: Characterization, Stability, and In vivo Pharmacodynamics.  AAPS PHARMSCITECH,  22  (1): (1-9).  [PMID:33215299] [10.1208/s12249-020-01865-z]

2. Lan Wang, Cai-Yun Wang, Ying Zhang, Hai-Juan Fu, Yan Gao, Ke-Rui Zhang.  (2019)  Preparation and characterization of solid lipid nanoparticles loaded with salmon calcitonin phospholipid complex.  JOURNAL OF DRUG DELIVERY SCIENCE AND TECHNOLOGY,      [PMID:] [10.1016/j.jddst.2019.05.045]

3. Mei-Ling Zhang, Xin-Huai Zhao.  (2014)  In Vitro Calcium-Chelating and Platelet Anti-Aggregation Activities of Soy Protein Hydrolysate Modified by the Alcalase-Catalyzed Plastein Reaction.  JOURNAL OF FOOD BIOCHEMISTRY,  38  (3): (374-380).  [PMID:] [10.1111/jfbc.12063]

4. Wang Zihu, Dong Yan, Sui Xiaoxiao, Shao Xingyan, Li Kangshuai, Zhang Hao, Xu Zhenyuan, Zhang Dongzhi.  (2024)  An artificial intelligence-assisted microfluidic colorimetric wearable sensor system for monitoring of key tear biomarkers.  npj Flexible Electronics,  8  (1): (1-11).  [PMID:] [10.1038/s41528-024-00321-3]