Basic information
- CAS
1672-58-8- Standard SMILES
Cc1c(NC=O)c(=O)n(-c2ccccc2)n1C- InChIKey
WSJBSKRPKADYRQ-UHFFFAOYSA-N- Molecular formula
- C12H13N3O2
- Average molar mass
- 231.25 g/mol
- Monoisotopic mass
- 231.10077667
Names & identifiers
- Preferred name
- 4-(Formylamino)antipyrine
- IUPAC
- N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)formamide
- English name
- N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)formamide
- Molecular formula
- C12H13N3O2
- Molecular weight
- 231.25
Names & synonyms
4-Formylaminoantipyrine1672-58-84-(Formylamino)antipyrine63DKU1M0XKCHEBI:83526DTXSID10168241RefChem:523539DTXCID2090732N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)formamide4-Formylamino Antipyrine4-FormamidoantipyrineFormamide, N-antipyrinyl-
Show more names
4-FormylaminoantipyrinNSC 60565METAMIZOLE EP IMP AcarboxamidoantipyrineN-AntipyrinylforMaMideN-(1,5-Dimethyl-3-oxo-2-Metamizole EP Impurity AMetamizole impurity A CRS
(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)formamideN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)formamideMFCD00085457N-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)formamideFormamide, N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-NSC60565NSC-60565formamide, (2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-
Database identifiers
- CAS
1672-58-8- PubChem CID
- 72666
- DTXSID
DTXSID10168241- ChEBI
CHEBI:83526- UNII
- 63DKU1M0XK
- EC Number
- 216-808-3
- Nikkaji
- J61.595A
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
- 17
- Formal charge
- 0
- Complexity
- 359
Experimental & physicochemical properties
Collision Cross Section158.06 Ų [M+Na]+；147.56 Ų [M+H]+
Physicochemical properties
- Melting point
- 189 · 189-192C
- Boiling point
- 400.1 · 400.1±55.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3 (20 ºC 760 Torr)
- storage temp.
- -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- form
- solid
- pka
- 12.72 · 12.72±0.20(Predicted)
- BRN
- 217665 · 217665
- Major Application
- pharmaceutical small molecule
- InChI
- 1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)
- InChIKey
- WSJBSKRPKADYRQ-UHFFFAOYSA-N
- SMILES
- CN1N(C(=O)C(NC=O)=C1C)c2ccccc2
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H330 (95%): Fatal if inhaled [Danger Acute toxicity, inhalation]
P260, P264, P270, P271, P284, P301+P317, P304+P340, P316, P320, P330, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 1 (95%)
Safety data
- wgk
- 3
- risk_code
- 20/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Pharmacology
ATC CodeN02BB03
Uses & manufacturing
Use ClassificationPharmaceuticals -> Nervous System -> Analgesics -> Pyrazolones -> Transformation products
Applications
UsesA metabolite of Dipyrone, a nonsteroidal anti-inflammatory drug.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers54 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [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 18933936954 · [email protected]
Related reactions
1 records
Compound notes
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