4-Butyl-4-hydroxy-1,2-diphenyl-3,5-pyrazolidinedione
Basic information
- CAS
16860-43-8- Standard SMILES
CCCCC1(O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O- InChIKey
VTEBWXHYBNAYKI-UHFFFAOYSA-N- Molecular formula
- C19H20N2O3
- Average molar mass
- 324.4 g/mol
- Monoisotopic mass
- 324.1473925
Names & identifiers
- Preferred name
- 4-Butyl-4-hydroxy-1,2-diphenyl-3,5-pyrazolidinedione
- IUPAC
- 4-butyl-4-hydroxy-1,2-diphenylpyrazolidine-3,5-dione
- English name
- 4-hydroxyphenylbutazone
- Molecular formula
- C19H20N2O3
- Molecular weight
- 324.37
Names & synonyms
4-Hydroxyphenylbutazone16860-43-84-Butyl-4-hydroxy-1,2-diphenyl-3,5-pyrazolidinedioneR4ROQ243U3DTXSID10168584NSC-3826723,5-Pyrazolidinedione, 4-butyl-4-hydroxy-1,2-diphenyl-RefChem:912404DTXCID40910754-Hydroxy Phenylbutazone4-butyl-4-hydroxy-1,2-diphenylpyrazolidine-3,5-dionePhenylbutazone EP Impurity B
Show more names
Butazone EP Impurity B4-Butyl-4-hydroxy-1,2-diphenylpyrazPhenylbutazone impurity B Analyze the standard samples
NSC 3826721,2-Diphenyl-4-butyl-4-hydroxypyrazolidine-3,5-dioneUNII-R4ROQ243U3VTEBWXHYBNAYKI-UHFFFAOYSA-N4-Butyl-4-hydroxy-1,2-diphenylpyrazolidine-3,5-dione; Phenylbutazone Imp. B (EP); Phenylbutazone Impurity BPhenylbutazone, 4-hydroxyPhenylbutazone impurity B CRSorb1691532
Database identifiers
- CAS
16860-43-8- PubChem CID
- 101102
- DTXSID
DTXSID10168584- UNII
- R4ROQ243U3
- EC Number
- 642-180-9
- Nikkaji
- J1.713.059E
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 60.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 431
Physicochemical properties
- solubility
- DMSO (Slightly), Methanol (Slightly)
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C19H20N2O3/c1-2-3-14-19(24)17(22)20(15-10-6-4-7-11-15)21(18(19)23)16-12-8-5-9-13-16/h4-13,24H,2-3,14H2,1H3
- InChIKey
- VTEBWXHYBNAYKI-UHFFFAOYSA-N
- SMILES
- N2(N(C(=O)C(C2=O)(O)CCCC)c3ccccc3)c1ccccc1
- FDA UNII
- 4 ROQ243U3 · R4ROQ243U3
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H319
- Precautionary statements
- 301 · P301+P310+P330-P305+P351+P338
- RIDADR
- 2811 · UN 2811 6.1 / PGIII
- WGK Germany
- 3 · WGK 3
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P316, P301+P317, P305+P351+P338, P321, P330, P337+P317, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (50%)
Safety data
- wgk
- WGK 3
- ridadr
- UN 2811 6.1 / PGIII
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301-H319
- Hazard Classifications
- Acute Tox. 3 OralEye Irrit. 2
- Precautionary statements
- P301+P310+P330-P305+P351+P338
Chemistry & industry
Applications
UsesImpurity in the production of Phenylbutazone (P319570)
Upstream & downstream products
Upstream raw materials
Suppliers
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Related reactions
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Compound notes
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