Ibuprofen piconol - ≥98% , CAS No.64622-45-3

CAS: 64622-45-3 Cat. No.: I413457 Molecular Weight: 297.39

GRADE & PURITY ≥98%

Synonyms

U75630 | HY-101482 | Pimeprofen | SY317015 | 2-pyridylmethyl 2-(4-isobutylphenyl)propanoate | s6448 | IBUPROFENPICONOL | Q27274225 | Staderm | DTXCID703140 | U75630 | U-75630 | BCP06021 | 2-PYRIDYLMETHYL (+/-)-P-ISOBUTYLHYDRATROPATE | 2-Pyridylmethyl 2-(p

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Ibuprofen piconol (U75630) is a non-steroidal, anti-inflammatory (NSAID) drug for the topical relief of primary thermal burns and sunburns.

Specifications

Synonyms

U75630 | HY-101482 | Pimeprofen | SY317015 | 2-pyridylmethyl 2-(4-isobutylphenyl)propanoate | s6448 | IBUPROFENPICONOL | Q27274225 | Staderm | DTXCID703140 | U75630 | U-75630 | BCP06021 | 2-PYRIDYLMETHYL (+/-)-P-ISOBUTYLHYDRATROPATE | 2-Pyridylmethyl 2-(p

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Ibuprofen piconol (U75630) is a non-steroidal, anti-inflammatory (NSAID) drug for the topical relief of primary thermal burns and sunburns.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488179782
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488179782
• Canonical Smiles: CC(C)CC1=CC=C(C=C1)C(C)C(=O)OCC2=CC=CC=N2
• IUPAC Name: pyridin-2-ylmethyl 2-[4-(2-methylpropyl)phenyl]propanoate
• InChIKey: ACEWLPOYLGNNHV-UHFFFAOYSA-N
• INCHI: 1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3
• Isomeric SMILES: CC(C)CC1=CC=C(C=C1)C(C)C(=O)OCC2=CC=CC=N2
• Molecular Weight: 297.39
• Reaxy-Rn: 9917883
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9917883&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic monoterpenoids
• Alternative Parents: Monocyclic monoterpenoids Phenylpropanes Pyridines and derivatives Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Phenylpropane - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
• 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(Human)

F2 Tclin Thrombin (11687 Activities)

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ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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PGR Tclin Progesterone receptor (8562 Activities)

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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

Discover Target: CHRM2

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

HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

Discover Target: HTR1A

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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

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TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)

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PDE4A Tclin Phosphodiesterase 4A (1943 Activities)

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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

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HRH3 Tclin Histamine H3 receptor (10389 Activities)

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KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)

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Associated Targets(non-human)

Agtr2 Angiotensin II type 2 (AT-2) receptor (803 Activities)

Discover Target: Agtr2

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro
• Molecular Weight: 297.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 297.173 Da
• Monoisotopic Mass: 297.173 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 334.000
• 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