Ibuprofen Lysine - 10mM in Water , Cyclooxygenase inhibitor, CAS No.57469-77-9, Cyclooxygenase inhibitor

CAS: 57469-77-9 Cat. No.: I424838 Molecular Weight: 352.47 EC Number: 260-751-7

GRADE & PURITY 10mM in Water

Synonyms

HY-100586 | L-LYSINE, MONO(.ALPHA.-METHYL-4-(2-METHYLPROPYL)BENZENEACETATE) | Solufenum | L-Lysine mono(4-isobutyl-alpha-methylbenzeneacetate) | 4IP | EINECS 260-751-7 | Ibuprofen lysinate | Imbun | N01ORX9D6S | Neoprofen (TN) | Lisiprofen | D06606 | AKOS

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

HY-100586 | L-LYSINE, MONO(.ALPHA.-METHYL-4-(2-METHYLPROPYL)BENZENEACETATE) | Solufenum | L-Lysine mono(4-isobutyl-alpha-methylbenzeneacetate) | 4IP | EINECS 260-751-7 | Ibuprofen lysinate | Imbun | N01ORX9D6S | Neoprofen (TN) | Lisiprofen | D06606 | AKOS

Specifications & Purity

10mM in Water

Biochemical and Physiological Mechanisms

Non-steroidal anti-inflammatory drug. Non-selective Cyclooxygenase (COX) inhibitor that has greater activity against COX-1 than against COX-2.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Mechanism of action

Cyclooxygenase inhibitor

Names and Identifiers

• Canonical Smiles: CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.C(CCN)CC(C(=O)O)N
• IUPAC Name: (2S)-2,6-diaminohexanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid
• InChIKey: IHHXIUAEPKVVII-ZSCHJXSPSA-N
• INCHI: 1S/C13H18O2.C6H14N2O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;7-4-2-1-3-5(8)6(9)10/h4-7,9-10H,8H2,1-3H3,(H,14,15);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
• Isomeric SMILES: CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.C(CCN)C[C@@H](C(=O)O)N
• Molecular Weight: 352.47
• Reaxy-Rn: 6949374
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6949374&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Monocyclic monoterpenoids L-alpha-amino acids Aromatic monoterpenoids Phenylpropanes Medium-chain fatty acids Amino fatty acids Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic salts Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: 2-phenylpropanoic-acid - Alpha-amino acid - Alpha-amino acid or derivatives - P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - L-alpha-amino acid - Monoterpenoid - Phenylpropane - Medium-chain fatty acid - Amino fatty acid - Monocyclic benzene moiety - Fatty acyl - Fatty acid - Benzenoid - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Amine - Organic salt - Primary amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• 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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 352.500 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 352.236 Da
• Monoisotopic Mass: 352.236 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 309.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 2

XLogP3