Complexone d'alizarine - indicateur , CAS No.3952-78-1

CAS: 3952-78-1 Cat. No.: A108723 Formule: C₁₉H₁₅NO₈ Poids moléculaire: 385.32 Beilstein Registry Number: 2190028 Numéro CE: 223-544-2

QUALITÉ & PURETÉ Indicator

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

Room temperature

Shipped In

Normal

Spécifications

Synonymes

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

Spécifications et pureté

indicateur

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Grade

Indicateur

Noms et identifiants

Pubchem Sid

508816462

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508816462

Sourires canoniques

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)

Isomères 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 Allemagne

3

RTECS

AH0585000

CAS alternatif

455303-00-1

Poids moléculaire

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
    • Classe Anthracenes
      • Subclass Anthraquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Description: 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

Propriétés chimiques et physiques

• Point de fusion (°C): 190°C
• Poids moléculaire: 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