Lobuprofen , CAS No.98207-12-6

CAS: 98207-12-6 Cat. No.: L1015423 분자식: C₂₅H₃₃ClN₂O₂ 분자량: 429.000

Storage

Room temperature

Specifications

보관 조건

Room temperature

작업 유형

INHIBITOR

이름과 식별자

정식 스마일

CC(C)CC1=CC=C(C=C1)C(C)C(=O)OCCN2CCN(CC2)C3=CC(=CC=C3)Cl

IUPAC Name

2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate

InChIKey

JFGXBHHLHQAGRR-UHFFFAOYSA-N

INCHI

1S/C25H33ClN2O2/c1-19(2)17-21-7-9-22(10-8-21)20(3)25(29)30-16-15-27-11-13-28(14-12-27)24-6-4-5-23(26)18-24/h4-10,18-20H,11-17H2,1-3H3

분자량

429.000

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Aromatic monoterpenoids Monocyclic monoterpenoids Phenylpropanes Aniline and substituted anilines Dialkylarylamines N-alkylpiperazines Chlorobenzenes Aryl chlorides Trialkylamines Amino acids and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organochlorides Organopnictogen compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Monoterpenoid - P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Phenylpropane - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Halobenzene - Chlorobenzene - N-alkylpiperazine - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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

• 분자량: 429.000 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 428.223 Da
• Monoisotopic Mass: 428.223 Da
• Topological Polar Surface Area: 32.800 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 513.000
• 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