Metabolite 5-Carboxy pirfenidone
- Name
- 5-Carboxy pirfenidone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 260RWO9IY8
- CAS number
- Not Available
- Weight
- Average: 215.208
Monoisotopic: 215.058243154 - Chemical Formula
- C12H9NO3
- InChI Key
- PETUTZMMIOWORO-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H9NO3/c14-11-7-6-9(12(15)16)8-13(11)10-4-2-1-3-5-10/h1-8H,(H,15,16)
- IUPAC Name
- 6-oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid
- SMILES
- OC(=O)C1=CN(C(=O)C=C1)C1=CC=CC=C1
- Reactions
- Pirfenidone 5-Hydroxy pirfenidone
- 5-Hydroxy pirfenidone 5-Carboxy pirfenidone
- Pirfenidone 5-Hydroxy pirfenidone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 155.4504416 predictedDarkChem Lite v0.1.0 [M-H]- 145.56628 predictedDeepCCS 1.0 (2019) [M+H]+ 156.0519416 predictedDarkChem Lite v0.1.0 [M+H]+ 147.96185 predictedDeepCCS 1.0 (2019) [M+Na]+ 155.4725416 predictedDarkChem Lite v0.1.0 [M+Na]+ 153.87437 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0247391
- ChemSpider
- 10161279
- ZINC
- ZINC000021981319
- Predicted Properties
Property Value Source Water Solubility 0.517 mg/mL ALOGPS logP 1.09 ALOGPS logP 1.33 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 3.11 Chemaxon pKa (Strongest Basic) -1.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 57.61 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 58.72 m3·mol-1 Chemaxon Polarizability 21.32 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon