Olmesartan Dimer Ester Impurity - ≥95% , CAS No.1040250-19-8

CAS: 1040250-19-8 Cat. No.: O947793 PubChem CID: 71476577

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)C(C)(C)OC(=O)C5=C(N=C(N5CC6=CC=C(C=C6)C7=CC=CC=C7C8=NNN=N8)CCC)C(C)(C)O
• IUPAC Name: 5-[2-[5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]oxypropan-2-yl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
• InChIKey: QTZDCAYLDWDQKW-UHFFFAOYSA-N
• INCHI: 1S/C48H50N12O5/c1-7-13-37-49-41(47(3,4)64)40(60(37)28-30-21-25-32(26-22-30)34-16-10-12-18-36(34)44-53-57-58-54-44)46(63)65-48(5,6)42-39(45(61)62)59(38(50-42)14-8-2)27-29-19-23-31(24-20-29)33-15-9-11-17-35(33)43-51-55-56-52-43/h9-12,15-26,64H,7-8,13-14,27-28H2,1-6H3,(H,61,62)(H,51,52,55,56)(H,53,54,57,58)
• Isomeric SMILES: CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)C(C)(C)OC(=O)C5=C(N=C(N5CC6=CC=C(C=C6)C7=CC=CC=C7C8=NNN=N8)CCC)C(C)(C)O
• Alternate CAS: 1040250-19-8
• PubChem CID: 71476577

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Phenyltetrazoles and derivatives 1,2,4,5-tetrasubstituted imidazoles Carbonylimidazoles N-substituted imidazoles Tertiary alcohols Heteroaromatic compounds Carboxylic acid esters Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Biphenyl - Phenyltetrazole - 1,2,4,5-tetrasubstituted imidazole - Imidazole-4-carbonyl group - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Tetrazole - Tertiary alcohol - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Carboxylic acid - Organoheterocyclic compound - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic alcohol - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C 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

Chemical and Physical Properties

• Molecular Weight: 875.000 g/mol
• XLogP3: 7.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 18
• Exact Mass: 874.403 Da
• Monoisotopic Mass: 874.403 Da
• Topological Polar Surface Area: 228.000 Ų
• Heavy Atom Count: 65
• Formal Charge: 0
• Complexity: 1550.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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