5-Nitro-2-(3-phenylpropylamino)benzoic acid

Base Information

• Chemical Name: 5-Nitro-2-(3-phenylpropylamino)benzoic acid
• CAS No.: 107254-86-4
• Molecular Formula: C16H16N2O4
• Molecular Weight: 300.3092
• Hs Code.: 2922499990
• UNII: 3A35O9G3YZ
• DSSTox Substance ID: DTXSID90147978
• Nikkaji Number: J402.888K
• Wikidata: Q27088030
• Pharos Ligand ID: JUZTF5QZS52L
• Metabolomics Workbench ID: 67478
• ChEMBL ID: CHEMBL1256759
• Mol file: 107254-86-4.mol

Synonyms:5-nitro-2-(3-phenylpropylamino)benzoic acid;NPPB

Chemical Property of 5-Nitro-2-(3-phenylpropylamino)benzoic acid

Chemical Property:

• Appearance/Colour: Light yellow to yellow solid
• Vapor Pressure: 8.73E-12mmHg at 25°C
• Melting Point: 178-179 °C
• Refractive Index: 1.653
• Boiling Point: 523.5 °C at 760 mmHg
• PKA: 2.27±0.22(Predicted)
• Flash Point: 270.4 °C
• PSA: 95.15000
• Density: 1.323 g/cm³
• LogP: 3.93390
• Storage Temp.: −20°C
• Solubility.: ethanol: 3 mg/mL
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 300.11100700
• Heavy Atom Count: 22
• Complexity: 377

Purity/Quality:

98%,99%, ^*data from raw suppliers

NPPB ^*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: C1=CC=C(C=C1)CCCNC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O
• Uses: Biochemical probe primarily as a Cl- channel blocker. NPPB is a chloride channel blocker and acts as a GPR35 agonist. It maintains protonophoric activity and has been used to uncouple mitochondrial ATP synthesis in phagocytes.