o-Cresolphthalein Complexone - ≥97% , CAS No.2411-89-4

CAS: 2411-89-4 Cat. No.: C639657 Formula: C₃₂H₃₂N₂O₁₂ Peso molecolare: 636.6 Beilstein Registry Number: 381994 Numero EC: 219-318-8

GRADE & PURITY ≥97%

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

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinonimi

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

Specifiche e purezza

≥97%

Meccanismi biochimici e fisiologici

Alkaline earth metal indicator. Used for colorimetric estimation of calcium in serum.

Condizioni di conservazione di stoccaggio

Store at 2-8°C

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Nota

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purezza

≥97%

Nomi e identificatori

Pubchem Sid

528775852

Sorrisi canonici

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)

Isomeri 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 Germania

3

Peso molecolare

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
    • Classe Carboxylic acids and derivatives
      • Subclass Pentacarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Sensibilità: Heat Sensitive
• Punto di fusione (°C): 181°C
• Peso molecolare: 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