Candesartan-d4 - ≥98 atom% D,≥98% , CAS No.1346604-70-3

CAS: 1346604-70-3 Cat. No.: C347190 분자식: C₂₄H₁₆D₄N₆O₃ 분자량: 444.48

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

2-Ethoxy-1-[[2′-(1H-tetrazol-5-yl)[1-(phenyl-d4)-1′-phenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylic Acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Candesartan-d4 is the deuterium labeled Candesartan, which is an angiotensin II receptor antagonist.

Specifications

동의어

2-Ethoxy-1-[[2′-(1H-tetrazol-5-yl)[1-(phenyl-d4)-1′-phenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylic Acid

사양 및 순도

≥98 atom% D,≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98 atom% D,≥98%

이름과 식별자

정식 스마일

CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O

IUPAC Name

2-ethoxy-3-[[2,3,5,6-tetradeuterio-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid

InChIKey

HTQMVQVXFRQIKW-ZGAVCIBUSA-N

INCHI

1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)/i10D,11D,12D,13D

이성체 SMILES

[2H]C1=C(C(=C(C(=C1CN2C3=C(C=CC=C3N=C2OCC)C(=O)O)[2H])[2H])C4=CC=CC=C4C5=NNN=N5)[2H]

대체 CAS

139481-59-7（Unlabelled ）

분자량

444.48

Reaxy-Rn

9232176

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9232176&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Phenyltetrazoles and derivatives Benzimidazoles Alkyl aryl ethers N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Biphenyl - Phenyltetrazole - Benzimidazole - Alkyl aryl ether - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Vinylogous amide - Tetrazole - Carboxylic acid derivative - Carboxylic acid - Ether - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• 설명: 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

화학 및 물리적 특성

• 감도: Moisture sensitive
• 녹는점(°C): 151-157° C
• 분자량: 444.500 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 444.185 Da
• Monoisotopic Mass: 444.185 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 660.000
• Isotope Atom Count: 4
• 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