3-[(3-Carboxycyclohexyl)carbamoyl]-4-[3-[4-(4-phenoxybutoxy)phenyl]propoxy]benzoic acid

Base Information

• Chemical Name: 3-[(3-Carboxycyclohexyl)carbamoyl]-4-[3-[4-(4-phenoxybutoxy)phenyl]propoxy]benzoic acid
• CAS No.: 712313-33-2
• Molecular Formula: C34H39NO8
• Molecular Weight: 589.68
• DSSTox Substance ID: DTXSID50693986
• Wikidata: Q27074909
• Pharos Ligand ID: JB1GS47NRMRJ,JBLJ6MVF3SYN
• ChEMBL ID: CHEMBL3342945
• Mol file: 712313-33-2.mol

Synonyms:3-(((3-carboxycyclohexyl)amino)carbonyl)-4-(3-(4-(4-phenoxybutoxy)phenyl)propoxy)benzoic acid;BayCysLT2

Chemical Property of 3-[(3-Carboxycyclohexyl)carbamoyl]-4-[3-[4-(4-phenoxybutoxy)phenyl]propoxy]benzoic acid

Chemical Property:

• Boiling Point: 814.2±65.0 °C(Predicted)
• PKA: 4.20±0.10(Predicted)
• PSA: 131.39000
• Density: 1.28±0.1 g/cm3(Predicted)
• LogP: 6.39850
• Solubility.: ≤20mg/ml in DMSO;20mg/ml in dimethyl formamide
• XLogP3: 6.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 16
• Exact Mass: 589.26756720
• Heavy Atom Count: 43
• Complexity: 853

Purity/Quality:

99% ^*data from raw suppliers

BayCysLT2 ≥95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(CC(C1)NC(=O)C2=C(C=CC(=C2)C(=O)O)OCCCC3=CC=C(C=C3)OCCCCOC4=CC=CC=C4)C(=O)O