Alizarin complexone - Moligand™, ≥95% , CAS No.3952-78-1

CAS: 3952-78-1 Cat. No.: A140206 Fórmula: C₁₉H₁₅NO₈ Peso molecular: 385.32 Beilstein Registry Number: 2190028 Número EC: 223-544-2

GRADE & PURITY Moligand™, ≥95%

Synonyms

Alizarin-3-methylimino-N,N-diacetic Acid | 1,2-DIHYDROXYANTHRAQUINONE-3-METHYLAMINE-N,N-DIACETIC ACID | 3-Aminomethylalizarin-N,N-diacetic acid | Acetic acid, (((3,4-dihydroxy-2-anthraquinonyl)methyl)imino)di- | Alizarin-3-methyliminodiacetic acid | 3-Ami

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

Alizarin-3-methylimino-N,N-diacetic Acid | 1,2-DIHYDROXYANTHRAQUINONE-3-METHYLAMINE-N,N-DIACETIC ACID | 3-Aminomethylalizarin-N,N-diacetic acid | Acetic acid, (((3,4-dihydroxy-2-anthraquinonyl)methyl)imino)di- | Alizarin-3-methyliminodiacetic acid | 3-Ami

Especificaciones y pureza

Moligand™, ≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Pureza

≥95%

Nombres e identificadores

Pubchem Sid

504753963

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504753963

Sonrisas canónicas

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C(=C3)CN(CC(=O)O)CC(=O)O)O)O

IUPAC Name

2-[carboxymethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]acetic acid

InChIKey

PWIGYBONXWGOQE-UHFFFAOYSA-N

INCHI

1S/C19H15NO8/c21-13(22)7-20(8-14(23)24)6-9-5-12-15(19(28)16(9)25)18(27)11-4-2-1-3-10(11)17(12)26/h1-5,25,28H,6-8H2,(H,21,22)(H,23,24)

Isómeros SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C(=C3)CN(CC(=O)O)CC(=O)O)O)O

WGK Alemania

3

RTECS

AH0585000

CAS alternativo

455303-00-1

Peso molecular

385.32

Beilstein

2190028

Reaxy-Rn

2190028

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2190028&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Anthracenes
      • Subclass Anthraquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Anthracenes
• Subclass: Anthraquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxyanthraquinones
• Alternative Parents: Alpha amino acids Aryl ketones Aralkylamines 1-hydroxy-4-unsubstituted benzenoids Dicarboxylic acids and derivatives Vinylogous acids Trialkylamines Amino acids Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Hydroxyanthraquinone - Alpha-amino acid - Alpha-amino acid or derivatives - Aryl ketone - 1-hydroxy-4-unsubstituted benzenoid - Aralkylamine - Dicarboxylic acid or derivatives - Vinylogous acid - Amino acid or derivatives - Amino acid - Tertiary aliphatic amine - Tertiary amine - Ketone - Carboxylic acid derivative - Carboxylic acid - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Amine - Organic oxygen compound - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hydroxyanthraquinones. These are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.
• External Descriptors: dicarboxylic acid - dihydroxyanthraquinone

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

Propiedades químicas y físicas

• Punto de fusión (°C): 190°C
• Peso molecular: 385.300 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 385.08 Da
• Monoisotopic Mass: 385.08 Da
• Topological Polar Surface Area: 152.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 648.000
• 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