4-Hydroxyoxyphenbutazone
Basic information
- CAS
55648-39-0- Standard SMILES
CCCCC1(O)C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O- InChIKey
DPLOKDYHDJEJST-UHFFFAOYSA-N- Molecular formula
- C19H20N2O4
- Average molar mass
- 340.4 g/mol
- Monoisotopic mass
- 340.14230712
Names & identifiers
- Preferred name
- 4-Hydroxyoxyphenbutazone
- IUPAC
- 4-butyl-4-hydroxy-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione
- English name
- AV-1101
- Molecular formula
- C19H20N2O4
- Molecular weight
- 340.37
Names & synonyms
4-hydroxyoxyphenbutazone55648-39-0AV-11014OH-OpbCE22DLC7GR4-butyl-4-hydroxy-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dioneUNII-CE22DLC7GRAV11014-butyl-4-hydroxy-1-(4-hydroxyphenyl)-2-phenyl-pyrazolidine-3,5-dione3,5-Pyrazolidinedione, 4-butyl-4-hydroxy-1-(4-hydroxyphenyl)-2-phenyl-4-Hydroxy-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione4-Hydroxy-oxyphenbutazone
Show more names
4OHOPBAV 11014OH OPBAV 1101,AV1101
4-OH-OPBorb1701148SCHEMBL4908462DPLOKDYHDJEJST-UHFFFAOYSA-NGLXC-03196AKOS040747869DA-49723HY-108050
Database identifiers
- CAS
55648-39-0- PubChem CID
- 9798014
- UNII
- CE22DLC7GR
- Nikkaji
- J1.203.615I
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 81.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 498
Physicochemical properties
- Melting point
- 177 · 177-179 °C(Solv: benzene (71-43-2))
- Boiling point
- 524.6 · 524.6±60.0 °C(Predicted)
- Density
- 1.326 · 1.326±0.06 g/cm3(Predicted)
- pka
- 10.03 · 10.03±0.30(Predicted)
- FDA UNII
- 22 DLC7GR · CE22DLC7GR
Chemistry & industry
Applications
Uses4-Hydroxyoxyphenbutazone kills both replicating and nonreplicating (NR) Mycobacterium tuberculosis (Mtb), including Mtb resistant to standard agents. 4-Hydroxyoxyphenbutazone is a potent inhibitor of cytokine production. 4-Hydroxyoxyphenbutazone is an immunosuppressive agent and has the potential for rheumatoid arthritis research[1][2].
Related reactions
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Compound notes
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