Argatroban monohydrate - ≥99%(HPLC) , CAS No.141396-28-3

CAS: 141396-28-3 Cat. No.: A151030 Formule: C23H36N6O5S·H2O Poids moléculaire: 508.64 Numéro CE: 687-500-8 PubChem CID: 92721

GRADE & PURITY ≥99%(HPLC)

Synonyms

Methanone, (2-methyl-1-propyl-1H-indol-3-yl)-1-naphthalenyl- | BCP09304 | Serisol Fast Yellow PL | (2R,4R)-1-[(2S)-5-carbamimidamido-2-(3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido)pentanoyl]-4-methylpiperidine-2-carboxylic acid hydrate | Exembol |

Storage

A conserver entre 2 et 8°C

Shipped In

Glace humide

Specifications

Synonymes

Methanone, (2-methyl-1-propyl-1H-indol-3-yl)-1-naphthalenyl- | BCP09304 | Serisol Fast Yellow PL | (2R,4R)-1-[(2S)-5-carbamimidamido-2-(3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido)pentanoyl]-4-methylpiperidine-2-carboxylic acid hydrate | Exembol |

Spécifications et pureté

≥99%(HPLC)

Mécanismes biochimiques et physiologiques

Puissant inhibiteur compétitif de la thrombine ( K i = 19 nM). Activité anticoagulante. Actif in vivo .

Conditions de stockage de stockage

A conserver entre 2 et 8°C

Expédié en

Glace humide

Note

Dans la mesure du possible, les solutions doivent être préparées et utilisées le même jour. Toutefois, si vous devez préparer des solutions de base à l'avance, nous vous recommandons de les conserver sous forme d'aliquotes dans des flacons hermétiques à -20°C. Ces aliquotes sont généralement utilisables pendant un mois. En général, ces solutions peuvent être utilisées pendant un mois. Avant utilisation, et avant d'ouvrir le flacon, nous vous recommandons de laisser votre produit s'équilibrer à température ambiante pendant au moins 1 heure. Besoin de plus de conseils sur la solubilité, l'utilisation et la manipulation ? Veuillez consulter notre page de questions fréquemment posées (FAQ) pour plus de détails.

Pureté

≥99%(HPLC)

Noms et identifiants

• Pubchem Sid: 504756127
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756127
• Sourires canoniques: CC1CCN(C(C1)C(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)C.O
• IUPAC Name: (2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid;hydrate
• InChIKey: AIEZTKLTLCMZIA-CZSXTPSTSA-N
• INCHI: 1S/C23H36N6O5S.H2O/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19;/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26);1H2/t14-,15?,17+,18-;/m1./s1
• Isomères SMILES: C[C@@H]1CCN([C@H](C1)C(=O)O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)C.O
• WGK Allemagne: 3
• RTECS: TM6126610
• PubChem CID: 92721
• Poids moléculaire: 508.64

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Alpha amino acid amides Hydroquinolines Piperidinecarboxylic acids N-acylpiperidines Secondary alkylarylamines Aralkylamines Benzenoids Organosulfonamides Tertiary carboxylic acid amides Aminosulfonyl compounds Amino acids Guanidines Carboxylic acids Carboximidamides Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - Alpha-amino acid amide - Alpha-amino acid or derivatives - Tetrahydroquinoline - N-acyl-piperidine - Piperidinecarboxylic acid - Secondary aliphatic/aromatic amine - Aralkylamine - Piperidine - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Tertiary carboxylic acid amide - Aminosulfonyl compound - Amino acid or derivatives - Amino acid - Carboxamide group - Guanidine - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Organic 1,3-dipolar compound - Carboximidamide - Secondary amine - Azacycle - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• 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

Propriétés chimiques et physiques

• Solubilité: Insoluble in water; Slightly soluble in Methanol; Very slightly soluble in Ethanol; Insoluble in Acetone,Ether
• Sensibilité: Light Sensitive,Heat Sensitive
• Rotation spécifique [α]: 165° (C=0.8,MeOH)
• Point de fusion (°C): 180 °C(dec.)
• Poids moléculaire: 526.700 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 526.257 Da
• Monoisotopic Mass: 526.257 Da
• Topological Polar Surface Area: 190.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 887.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

Références

1. Juan Wang, Mengmeng Song, Chengguo Hu, Kangbing Wu.  (2018)  Portable, Self-Powered, and Light-Addressable Photoelectrochemical Sensing Platforms Using pH Meter Readouts for High-Throughput Screening of Thrombin Inhibitor Drugs.  ANALYTICAL CHEMISTRY,      [PMID:29998727] [10.1021/acs.analchem.8b01979]