Phenolphthalexon , CAS No.25296-54-2

CAS: 25296-54-2 Cat. No.: P1322036 Fórmula: C₃₀H₂₈N₂O₁₂ Peso molecular: 608.5 Número CE: 246-796-5

Storage

Room temperature

Shipped In

Normal

Especificações

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Nomes e identificadores

Sorrisos canónicos

C1=CC=C2C(=C1)C(=O)OC2(C3=CC(=C(C=C3)O)CN(CC(=O)O)CC(=O)O)C4=CC(=C(C=C4)O)CN(CC(=O)O)CC(=O)O

IUPAC Name

2-[[5-[1-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxyphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]acetic acid

InChIKey

QHKMTHBQSIKVAC-UHFFFAOYSA-N

INCHI

1S/C30H28N2O12/c33-23-7-5-19(9-17(23)11-31(13-25(35)36)14-26(37)38)30(22-4-2-1-3-21(22)29(43)44-30)20-6-8-24(34)18(10-20)12-32(15-27(39)40)16-28(41)42/h1-10,33-34H,11-16H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)

Peso molecular

608.5

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: Phthalides Alpha amino acids Benzofuranones Phenylmethylamines Benzylamines 1-hydroxy-2-unsubstituted benzenoids Aralkylamines Trialkylamines Amino acids Lactones Carboxylic acid esters Oxacyclic compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Organopnictogen compounds Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pentacarboxylic acid or derivatives - Alpha-amino acid - Alpha-amino acid or derivatives - Isobenzofuranone - Phthalide - Benzofuranone - Isocoumaran - Benzylamine - Phenylmethylamine - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Amino acid - Lactone - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid - Organoheterocyclic compound - Oxacycle - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 608.500 g/mol
• XLogP3: -2.700
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 14
• Exact Mass: 608.164 Da
• Monoisotopic Mass: 608.164 Da
• Topological Polar Surface Area: 222.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 990.000
• 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

Perguntas frequentes

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 25296-54-2, the molecular formula is C30H28N2O12, and the molecular weight is 608.5 g/mol. InChIKey QHKMTHBQSIKVAC-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.