1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid

Base Information

• Chemical Name: 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid
• CAS No.: 115075-59-7
• Molecular Formula: C19H26 O8
• Molecular Weight: 382.4
• Hs Code.: 2932990090
• DSSTox Substance ID: DTXSID30921613
• Nikkaji Number: J528.884C
• Wikidata: Q27160661
• Metabolomics Workbench ID: 40898
• ChEMBL ID: CHEMBL3526740
• Mol file: 115075-59-7.mol

Synonyms:ibuprofen acyl glucuronide;ibuprofen acyl glucuronide, (R)-isomer;ibuprofen acyl glucuronide, (S)-isomer

Chemical Property of 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid

Chemical Property:

• Vapor Pressure: 1.05E-13mmHg at 25°C
• Melting Point: 26-28°C
• Boiling Point: 567.3°C at 760 mmHg
• PKA: 2.68±0.70(Predicted)
• Flash Point: 198.3°C
• PSA: 133.52000
• Density: 1.34g/cm³
• LogP: 0.42400
• Storage Temp.: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Solubility.: Acetonitrile (Slightly, Heated), DMSO (Slightly), Methanol (Slightly, Sonicated)
• XLogP3: 2
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 382.16276778
• Heavy Atom Count: 27
• Complexity: 514

Purity/Quality:

98%Min ^*data from raw suppliers

Ibuprofen Acyl-beta-D-glucuronide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)CC1=CC=C(C=C1)C(C)C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O
• Isomeric SMILES: CC(C)CC1=CC=C(C=C1)C(C)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
• Uses: Ibuprofen Acyl-β-D-glucuronide (mixture of diastereomers) (cas# 115075-59-7) is a compound useful in organic synthesis.