Valategrast Hydrochloride - ≥98% , CAS No.828271-96-1

CAS: 828271-96-1 Cat. No.: V1027510 Peso molecular: 641.400

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

ANTAGONIST

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCN(CC)CCOC(=O)[C@H](CC1=CC=C(C=C1)NC(=O)C2=C(C=CC=C2Cl)Cl)NC(=O)C3=C(C=CC=C3Cl)C.Cl
• IUPAC Name: 2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride
• InChIKey: CNNHYZRRGXZIIA-UQIIZPHYSA-N
• INCHI: 1S/C30H32Cl3N3O4.ClH/c1-4-36(5-2)16-17-40-30(39)25(35-28(37)26-19(3)8-6-9-22(26)31)18-20-12-14-21(15-13-20)34-29(38)27-23(32)10-7-11-24(27)33;/h6-15,25H,4-5,16-18H2,1-3H3,(H,34,38)(H,35,37);1H/t25-;/m0./s1
• Peso molecular: 641.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Phenylalanine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Phenylalanine and derivatives
• Alternative Parents: Benzanilides Alpha amino acid esters Hippuric acids and derivatives N-acyl-alpha amino acids and derivatives 2-halobenzoic acids and derivatives Amphetamines and derivatives o-Toluamides Benzoyl derivatives Dichlorobenzenes Fatty acid esters Aryl chlorides Vinylogous halides Trialkylamines Carboxylic acid esters Secondary carboxylic acid amides Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds Organochlorides Hydrochlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - Benzanilide - Aromatic anilide - Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid ester - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Amphetamine or derivatives - Toluamide - Benzamide - Benzoic acid or derivatives - O-toluamide - 1,3-dichlorobenzene - Benzoyl - Halobenzene - Chlorobenzene - Fatty acid ester - Toluene - Aryl halide - Monocyclic benzene moiety - Aryl chloride - Benzenoid - Fatty acyl - Vinylogous halide - Tertiary aliphatic amine - Carboxylic acid ester - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organohalogen compound - Carbonyl group - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

Propiedades químicas y físicas

• Peso molecular: 641.400 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 13
• Exact Mass: 641.12 Da
• Monoisotopic Mass: 639.123 Da
• Topological Polar Surface Area: 87.700 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 812.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 2

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