Brequinar sodiumProduct ingredient for Brequinar
- Name
- Brequinar sodium
- Drug Entry
- Brequinar
- Accession Number
- DBSALT002498
- Structure
- Synonyms
- Not Available
- UNII
- 49EEF6HRUS
- CAS Number
- 96201-88-6
- Weight
- Average: 397.357
Monoisotopic: 397.0890293 - Chemical Formula
- C23H14F2NNaO2
- InChI Key
- PZOHOALJQOFNTB-UHFFFAOYSA-M
- InChI
- InChI=1S/C23H15F2NO2.Na/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25;/h2-12H,1H3,(H,27,28);/q;+1/p-1
- IUPAC Name
- sodium 6-fluoro-2-{2'-fluoro-[1,1'-biphenyl]-4-yl}-3-methylquinoline-4-carboxylate
- SMILES
- [Na+].CC1=C(C([O-])=O)C2=CC(F)=CC=C2N=C1C1=CC=C(C=C1)C1=CC=CC=C1F
- External Links
- ChemSpider
- 51421
- ChEMBL
- CHEMBL300058
- Predicted Properties
Property Value Source Water Solubility 0.000709 mg/mL ALOGPS logP 5.43 ALOGPS logP 6.27 Chemaxon logS -5.8 ALOGPS pKa (Strongest Acidic) 3.38 Chemaxon pKa (Strongest Basic) 0.75 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 53.02 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 113.45 m3·mol-1 Chemaxon Polarizability 37.97 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon