CL264 - Moligand™, ≥98% , CAS No.1510712-69-2

CAS: 1510712-69-2 Cat. No.: C647068 Molecular Weight: 413.43 PubChem CID: 90362358

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCNC1=NC(=C2C(=N1)N(C(=O)N2)CC3=CC=C(C=C3)C(=O)NCC(=O)O)N
• IUPAC Name: 2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetic acid
• InChIKey: BXJWQQWEBUICHY-UHFFFAOYSA-N
• INCHI: 1S/C19H23N7O4/c1-2-3-8-21-18-24-15(20)14-16(25-18)26(19(30)23-14)10-11-4-6-12(7-5-11)17(29)22-9-13(27)28/h4-7H,2-3,8-10H2,1H3,(H,22,29)(H,23,30)(H,27,28)(H3,20,21,24,25)
• Isomeric SMILES: CCCCNC1=NC(=C2C(=N1)N(C(=O)N2)CC3=CC=C(C=C3)C(=O)NCC(=O)O)N
• PubChem CID: 90362358
• Molecular Weight: 413.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives
            • Level7 Hippuric acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides - Hippuric acids and derivatives
• Direct Parent: Hippuric acids
• Alternative Parents: N-acyl-alpha amino acids 6-aminopurines Purinones Benzoyl derivatives Aminopyrimidines and derivatives Imidolactams N-substituted imidazoles Heteroaromatic compounds Ureas Secondary carboxylic acid amides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Primary amines Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hippuric acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - 6-aminopurine - Alpha-amino acid or derivatives - Purinone - Imidazopyrimidine - Purine - Benzoyl - Aminopyrimidine - N-substituted imidazole - Imidolactam - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Secondary carboxylic acid amide - Urea - Amino acid or derivatives - Amino acid - Carboxamide group - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Amine - Primary amine - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hippuric acids. These are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
• 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

Chemical and Physical Properties

• Solubility: DMSO : 25 mg/mL (60.47 mM; Need ultrasonic) H2O : <0.1 mg/mL (ultrasonic;warming;heat to 60°C) (insoluble)