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

CAS: 141396-28-3 Cat. No.: A151030 Peso molecular: 508.64 Número EC: 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

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

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 |

Especificaciones y pureza

≥99%(HPLC)

Mecanismos bioquímicos y fisiológicos

Potent competitive thrombin inhibitor ( K i = 19 nM). Anticoagulant activity. Active in vivo .

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.

Nota

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureza

≥99%(HPLC)

Nombres e identificadores

• Pubchem Sid: 504756127
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756127
• Sonrisas canónicas: 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
• Isómeros 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 Alemania: 3
• RTECS: TM6126610
• PubChem CID: 92721
• Peso molecular: 508.64

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Insoluble in water; Slightly soluble in Methanol; Very slightly soluble in Ethanol; Insoluble in Acetone,Ether
• Sensibilidad: Light Sensitive,Heat Sensitive
• Rotación específica [α]: 165° (C=0.8,MeOH)
• Punto de fusión (°C): 180 °C(dec.)
• Peso molecular: 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

Referencias

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]