Linagliptin N-Boc Impurity - ≥97% , CAS No.668273-75-4

CAS: 668273-75-4 Cat. No.: L1300186 Molecular Weight: 572.7 PubChem CID: 66754802

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC#CCN1C2=C(N=C1N3CCCC(C3)NC(=O)OC(C)(C)C)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C
• IUPAC Name: tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• InChIKey: PQEIZFATTRGTNW-HXUWFJFHSA-N
• INCHI: 1S/C30H36N8O4/c1-7-8-16-37-24-25(34-27(37)36-15-11-12-20(17-36)32-28(40)42-30(3,4)5)35(6)29(41)38(26(24)39)18-23-31-19(2)21-13-9-10-14-22(21)33-23/h9-10,13-14,20H,11-12,15-18H2,1-6H3,(H,32,40)/t20-/m1/s1
• Isomeric SMILES: CC#CCN1C2=C(N=C1N3CCC[C@H](C3)NC(=O)OC(C)(C)C)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C
• Alternate CAS: 668273-75-4
• PubChem CID: 66754802
• Molecular Weight: 572.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Xanthines
• Alternative Parents: 6-oxopurines Quinazolines Alkaloids and derivatives Dialkylarylamines Pyrimidones Aminoimidazoles Benzenoids Piperidines N-substituted imidazoles Heteroaromatic compounds Vinylogous amides Carbamate esters Ureas Lactams Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Quinazoline - Alkaloid or derivatives - Dialkylarylamine - Pyrimidone - Benzenoid - Aminoimidazole - N-substituted imidazole - Pyrimidine - Piperidine - Heteroaromatic compound - Vinylogous amide - Carbamic acid ester - Azole - Imidazole - Urea - Lactam - Azacycle - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
• 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

Chemical and Physical Properties

• Molecular Weight: 572.700 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 572.286 Da
• Monoisotopic Mass: 572.286 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1100.000
• 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