Sitagliptin EP Impurity A - ≥95% , CAS No.823817-55-6

CAS: 823817-55-6 Cat. No.: S769337 EG-Nummer: 972-092-9 PubChem CID: 11432118

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)N
• IUPAC Name: (3S)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
• InChIKey: MFFMDFFZMYYVKS-VIFPVBQESA-N
• INCHI: 1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m0/s1
• Isomere SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@H](CC3=CC(=C(C=C3F)F)F)N
• Alternative CAS-Nummer: 823817-55-6
• PubChem CID: 11432118

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Beta amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Amphetamines and derivatives Triazolopyrazines Aralkylamines Fluorobenzenes Pyrazines Aryl fluorides Triazoles Tertiary carboxylic acid amides Heteroaromatic compounds Azacyclic compounds Carbonyl compounds Alkyl fluorides Monoalkylamines Organic oxides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Beta amino acid or derivatives - Amphetamine or derivatives - Triazolopyrazine - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyrazine - Benzenoid - Triazole - Tertiary carboxylic acid amide - Heteroaromatic compound - 1,2,4-triazole - Azole - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Carbonyl group - Organic oxygen compound - Amine - Organofluoride - Alkyl halide - Alkyl fluoride - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 407.310 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 407.118 Da
• Monoisotopic Mass: 407.118 Da
• Topological Polar Surface Area: 77.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 566.000
• 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: 1