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Sitagliptin EP Impurity A - ≥95%, high purity , CAS No.823817-55-6
Basic Description
Specifications & Purity
≥95%
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
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
Description
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.
Names and Identifiers
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
INCHI
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
InChIKey
MFFMDFFZMYYVKS-VIFPVBQESA-N
Smiles
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)N
Isomeric SMILES
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@H](CC3=CC(=C(C=C3F)F)F)N
Alternate CAS
823817-55-6
PubChem CID
11432118
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
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
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