Ethyl 2,3-dihydro-3-oxo-1H-pyrazole-4-carboxylate
Basic information
- CAS
7251-53-8- Standard SMILES
CCOC(=O)c1c[nH][nH]c1=O- InChIKey
PJFXDPZWCVXNQZ-UHFFFAOYSA-N- Molecular formula
- C6H8N2O3
- Average molar mass
- 156.14 g/mol
- Monoisotopic mass
- 156.05349212
Names & identifiers
- Preferred name
- Ethyl 2,3-dihydro-3-oxo-1H-pyrazole-4-carboxylate
- IUPAC
- ethyl 3-oxo-1,2-dihydropyrazole-4-carboxylate
- English name
- ethyl 3-hydroxy-1H-pyrazole-4-carboxylate
- Molecular formula
- C6H8N2O3
- Molecular weight
- 156.14
Names & synonyms
7251-53-8RefChem:1084734Ethyl 2,3-dihydro-3-oxo-1H-pyrazole-4-carboxylateethyl 3-hydroxy-1H-pyrazole-4-carboxylateEthyl 3-Oxo-2,3-dihydro-1H-pyrazole-4-carboxylateethyl 5-hydroxy-1h-pyrazole-4-carboxylate3-Hydroxy-1H-pyrazole-4-carboxylic acid ethyl esterethyl 3-oxo-1,2-dihydropyrazole-4-carboxylateETHYL 5-HYDROXY-4-PYRAZOLECARBOXYLATEMFCD16619878MLS0007662033-Hydroxy-1H-pyrazole-4-carboxylic acidethyl ester
Show more names
Allopurinol Impurity 10ehyl 3-hydroxy-1H-pyrazole-4-carboxylate4-(Ethoxycarbonyl)-3-hydroxy-1H-pyrazoleEthyl 3-hydroxy-1H-pyrazole-4-carboxylate 95%2,3-dihydro-3-oxo-1H-Pyrazole-4-carboxylic acid ethyl ester
ethyl 3-hydroxypyrazole-4-carboxylate1H-Pyrazole-4-carboxylic acid, 2,3-dihydro-3-oxo-, ethyl esterNSC43546MFCD12131138SCHEMBL161443SCHEMBL1209767SCHEMBL2147241CHEMBL1403762
Database identifiers
- CAS
7251-53-8- PubChem CID
- 238933
- DTXSID
DTXSID90286038- ChEMBL
CHEMBL1403762- EC Number
- 813-407-0
- Nikkaji
- J1.776.798D、J3.343.870B
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 67.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 222
Physicochemical properties
- Melting point
- 140 · 140-142 °C
- Density
- 1.272 · 1.272±0.06 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- pka
- 7.78 · 7.78±0.70(Predicted)
- Appearance
- White to yellow Solid
- InChI
- InChI=1S/C6H8N2O3/c1-2-11-6(10)4-3-7-8-5(4)9/h3H,2H2,1H3,(H2,7,8,9)
- InChIKey
- PJFXDPZWCVXNQZ-UHFFFAOYSA-N
- SMILES
- N1C=C(C(OCC)=O)C(=O)N1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P271
- HS Code
- 2933199090 · 2933199090
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]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, 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. 4 (100%)
Safety data
- hs_code
- 2933199090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Precautionary statements
- P261-P280-P271
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
2 records
Compound notes
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