Basic information
- CAS
83-15-8- Standard SMILES
CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O- InChIKey
OIAGWXKSCXPNNZ-UHFFFAOYSA-N- Molecular formula
- C13H15N3O2
- Average molar mass
- 245.28 g/mol
- Monoisotopic mass
- 245.11642673
Overview
4-acetamidoantipyrine is a member of the class of pyrazoles that is antipyrine substituted by an acetylamino group at position 4. It is a drug metabolite of metamizole. It has a role as a drug metabolite and a marine xenobiotic metabolite. It is a member of acetamides and a member of pyrazoles. It is functionally related to an antipyrine.
Names & identifiers
- Preferred name
- 4-Acetylaminoantipyrine
- IUPAC
- N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
- English name
- 4-Acetamidoantipyrine
- Molecular formula
- C13H15N3O2
- Molecular weight
- 245.28
Names & synonyms
4-Acetamidoantipyrine83-15-84-Acetylaminoantipyrine4-AcetaminoantipyrineAcetylaminoantipyrine4-AcetoaminoantipyrineN-AcetylaminoantipyrineAcetamide, N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-535H9N144ZNSC-331807J47.302BCHEBI:83513
Show more names
NSC 331807Antipyrine IMpurity4-acetamidophenazoneAntipyrine Impurity 2
RefChem:823867201-457-04-AcetylaminophenazoneAcetamidoantipyrine4-Acetamido AntipyrineN-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamideAntipyrine, 4-acetamido-Acetamide, N-antipyrinyl-
Database identifiers
- CAS
83-15-8- PubChem CID
- 65743
- DTXSID
DTXSID40232106- ChEMBL
CHEMBL1831257- ChEBI
CHEBI:83513- UNII
- 535H9N144Z
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 52.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 397
Experimental & physicochemical properties
DrugsPharmaceuticals -> Metabolite of Metamizole
Ionization Efficiency
Positive
2.04
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Collision Cross Section154.06 Ų [M+H]+
Physicochemical properties
- Melting point
- 200 · 200-203 °C(lit.)
- Boiling point
- 388.24 °C · 388.24°C (rough estimate)
- Density
- 1.1477 · 1.1477 (rough estimate)
- refractive index
- 1.56 · 1.5600 (estimate)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 12.84 · 12.84±0.20(Predicted)
- color
- White to Off-White
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Safety data
- wgk
- 3
- hs_code
- 2933399990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Precautionary statements
- P271-P261-P280
Chemistry & industry
Pharmacology
ATC CodeN02BB02
Uses & manufacturing
Use ClassificationPharmaceuticals -> Nervous System -> Analgesics -> Pyrazolones -> Transformation products
Applications
UsesA metabolite of Metamizol. Metabolism of Metamizol in early stages of the incubated hen's egg.
UsesA labelled metabolite of Metamizol. Metabolism of Metamizol in early stages of the incubated hen's egg.
Suppliers54 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
江苏星科元信息科技有限公司400-605-7200 15335295587 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…