Nitroflurbiprofen - ≥99% , CAS No.158836-71-6

CAS: 158836-71-6 Cat. No.: N1055269 PubChem CID: 119387

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

사양 및 순도

≥99%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥99%

이름과 식별자

• 정식 스마일: CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)OCCCCO[N+](=O)[O-]
• IUPAC Name: 4-nitrooxybutyl 2-(3-fluoro-4-phenylphenyl)propanoate
• InChIKey: DLWSRGHNJVLJAH-UHFFFAOYSA-N
• INCHI: 1S/C19H20FNO5/c1-14(19(22)25-11-5-6-12-26-21(23)24)16-9-10-17(18(20)13-16)15-7-3-2-4-8-15/h2-4,7-10,13-14H,5-6,11-12H2,1H3
• 이성체 SMILES: CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)OCCCCO[N+](=O)[O-]
• 대체 CAS: 158836-71-6
• PubChem CID: 119387
• MeSH 용어: flurbinitroxybutylester;HCT 1026;HCT-1026;HCT1026;nitroflurbiprofen;nitroxybutyl flurbiprofen

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: Monocyclic monoterpenoids Aromatic monoterpenoids Fluorobenzenes Aryl fluorides Alkyl nitrates Organic nitro compounds Organic nitric acids and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Organic nitrogen compounds Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Monoterpenoid - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Alkyl nitrate - Organic nitrate - Organic nitro compound - Carboxylic acid ester - Organic nitric acid or derivatives - Organic 1,3-dipolar compound - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organic oxide - Organohalogen compound - Aromatic homomonocyclic 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: organofluorine compound - carboxylic ester - biphenyls - nitrate ester

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

• 분자량: 361.400 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 361.133 Da
• Monoisotopic Mass: 361.133 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 450.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1