Metabolite (S)-5-Hydroxypropafenone
- Name
- (S)-5-Hydroxypropafenone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 6G581Y365C
- CAS number
- 118648-84-3
- Weight
- Average: 357.45
Monoisotopic: 357.194008353 - Chemical Formula
- C21H27NO4
- InChI Key
- LUTWDNUXHDYZRA-SFHVURJKSA-N
- InChI
- InChI=1S/C21H27NO4/c1-2-12-22-14-18(24)15-26-21-11-9-17(23)13-19(21)20(25)10-8-16-6-4-3-5-7-16/h3-7,9,11,13,18,22-24H,2,8,10,12,14-15H2,1H3/t18-/m0/s1
- IUPAC Name
- 1-{5-hydroxy-2-[(2S)-2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenylpropan-1-one
- SMILES
- CCCNC[C@H](O)COC1=C(C=C(O)C=C1)C(=O)CCC1=CC=CC=C1
- Reactions
- Propafenone (S)-5-Hydroxypropafenone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 186.78337 predictedDeepCCS 1.0 (2019) [M+H]+ 189.18845 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.73048 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 52084170
- ZINC
- ZINC000005834731
- Predicted Properties
Property Value Source logP 2.41 Chemaxon pKa (Strongest Acidic) 9.22 Chemaxon pKa (Strongest Basic) 9.88 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 78.79 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 102.19 m3·mol-1 Chemaxon Polarizability 40.78 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