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Benzeneacetic acid, 4-(1-hydroxy-2-methylpropyl)--alpha--methyl- (9CI) | 53949-53-4

Product name:Benzeneacetic acid, 4-(1-hydroxy-2-methylpropyl)--alpha--methyl- (9CI)

CAS No:53949-53-4
MF:C13H18O3
MW:222.28022
MDL:MFCD08275586
CID:889406
PubChem ID:45117195
Introduction
1-hydroxy ibuprofen is an active metabolite of ibuprofen Ibuprofen is? COX-1? And COX-2? Of inhibitors, IC50? Values of 13 μ M and 370 μ M. It has anti-inflammatory activity
Names and Identifiers
  • Benzeneacetic acid, 4-(1-hydroxy-2-methylpropyl)--alpha--methyl- (9CI)
  • 1-Hydroxy Ibuprofen (Ibuprofen Impurity L)(Mixture of Diastereomers)
  • 2-[4'-(1-Hydroxy-2-methylpropyl)phenyl]propionic Acid
  • 4-(1-Hydroxy-2-methylpropyl)-a-methylbenzeneacetic Acid
  • 4-(1-Hydroxy-2-Methylpropyl)-α-Methylbenzeneacetic Acid
  • 1-Hydroxy Ibuprofen (Ibuprofen Impurity L) (Mixture of Diastereomers)
  • 1-Hydroxyibuprofen
  • 2-[4-(1-Hydroxy-2-methylpropyl)phenyl]propanoic acid
  • 1-Hydroxy Ibuprofe
  • 1-OH-ibuprofen
  • Ibuprofen Impurity L
  • UNII-8A1S87ZA87
  • 2-[4-(1-Hydroxy-2-methylpropyl)phenyl]propionic acid
  • Ibuprofen impurity L (PhEur)
  • 1-Hydroxy-ibuprofen
  • 2-[4-(1-Hydroxy-2-methylpropyl)phenyl]propanoic Acid (1-Hydroxyibuprofen)
  • MDL:MFCD08275586
  • InChIKey:RMOQYHYFRKTDRI-UHFFFAOYSA-N
  • Inchi:InChI=1S/C13H18O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9,12,14H,1-3H3,(H,15,16)
  • SMILES:CC(C)C(C1=CC=C(C=C1)C(C)C(=O)O)O
Chemical and Physical Properties

Computed Properties

  • Exact Mass: 222.28g/mol
  • Surface Charge: 0
  • XLogP3: 2.4
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Rotatable Bond Count: 4
  • Monoisotopic Mass: 222.125594g/mol
  • Monoisotopic Mass: 222.125594g/mol
  • Topological Polar Surface Area: 57.5Ų
  • Heavy Atom Count: 16
  • Complexity: 229
  • Isotope Atom Count: 0
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Covalently-Bonded Unit Count: 1

Experimental Properties

  • LogP: 2.56410
  • PSA: 57.53000
  • Boiling Point: 367.5±22.0 °C at 760 mmHg
  • Melting Point: 80-85°C
  • Vapor Pressure: 0.0±0.9 mmHg at 25°C
  • Flash Point: 190.3±18.8 °C
  • Solubility: Chloroform (Slightly), Methanol (Slightly)
  • Density: 1.1±0.1 g/cm3
Security Information
  • Symbol: GHS07
  • WGK Germany:3
  • Safety Instruction:36
  • Dangerous goods sign: Xn Xn
  • Hazardous Material transportation number:NONH for all modes of transport
  • Hazard Statement:H302
  • Warning Statement:P264+P280+P305+P351+P338+P337+P313
  • Storage Condition:-20?°C Freezer
  • Hazard Category Code:22
  • Signal Word:Warning
Related Literature
  • 1. Ibuprofen transport in renal cell cultures: characterization of an ibuprofen transporter upregulated by hyperosmolarity Rune N?rgaard Rasmussen,René Holm,Kenneth Vielsted Christensen,Carsten Uhd Nielsen Med. Chem. Commun. 2016 7 1916
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