(S)-Sitagliptin Phosphate - ≥95% , CAS No.823817-58-9

CAS: 823817-58-9 Cat. No.: S991845 Formula: C₁₆H₁₈F₆N₅O₅P Peso molecolare: 505.310 Numero EC: 110-957-7

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Tipo di azione

INHIBITOR

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@H](CC3=CC(=C(C=C3F)F)F)N.OP(=O)(O)O
• 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;phosphoric acid
• InChIKey: IQFYVLUXQXSJJN-FVGYRXGTSA-N
• INCHI: 1S/C16H15F6N5O.H3O4P/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;1-5(2,3)4/h4,6,9H,1-3,5,7,23H2;(H3,1,2,3,4)/t9-;/m0./s1
• Peso molecolare: 505.310

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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 Organic phosphoric acids and derivatives Aryl fluorides Triazoles Tertiary carboxylic acid amides Heteroaromatic compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organofluorides Alkyl fluorides
• 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 - Organic phosphoric acid derivative - Pyrazine - Benzenoid - Tertiary carboxylic acid amide - Heteroaromatic compound - 1,2,4-triazole - Triazole - Azole - Carboxamide group - Organoheterocyclic compound - Azacycle - Organofluoride - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Carbonyl group - Organic oxygen compound - Amine - Organonitrogen compound - Alkyl halide - Organooxygen compound - Primary amine - Alkyl fluoride - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 505.310 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 4
• Exact Mass: 505.095 Da
• Monoisotopic Mass: 505.095 Da
• Topological Polar Surface Area: 155.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 616.000
• 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

XLogP3

Domande frequenti

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 823817-58-9, the molecular formula is C16H18F6N5O5P, and the molecular weight is 505.310 g/mol. InChIKey IQFYVLUXQXSJJN-FVGYRXGTSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.