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 分子式: C₃₂H₃₂N₂O₁₂ 分子量: 636.6 Beilstein Registry Number: 381994 EC番号: 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

概要

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

Specifications

同義語

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

仕様と純度

indicator, for complexometry

申し込み

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.

保管条件

Room temperature

入荷

Normal

等級

指標

名前と識別子

パブケム・シド

488185109

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488185109

カノニカル・スマイル

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)

異性体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ドイツ

3

分子量

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
    • 分類 Carboxylic acids and derivatives
      • Subclass Pentacarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 融点（°C）: 181°C
• 分子量: 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