5-Hydroxy-1-methyl-1H-pyrazole-3-carboxylic acid methyl ester
Basic information
- CAS
51985-95-6- Standard SMILES
COC(=O)c1cc(=O)n(C)[nH]1- InChIKey
LWNUKBMQSHAGKD-UHFFFAOYSA-N- Molecular formula
- C6H8N2O3
- Average molar mass
- 156.14 g/mol
- Monoisotopic mass
- 156.05349212
Names & identifiers
- Preferred name
- 5-Hydroxy-1-methyl-1H-pyrazole-3-carboxylic acid methyl ester
- IUPAC
- methyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate
- English name
- 5-HYDROXY-1-METHYL-1H-PYRAZOLE-3-CARBOXYLIC ACID METHYL ESTER
- Molecular formula
- C6H8N2O3
- Molecular weight
- 156.14
Names & synonyms
5-Hydroxy-1-methyl-1H-pyrazole-3-carboxylic acid methyl esterRefChem:536152692-220-451985-95-6methyl 5-hydroxy-1-methyl-1H-pyrazole-3-carboxylateMFCD01851055methyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylateNSC338308DTXSID80318978AKOS006278493NSC-3383085-Hydroxy-1-methyl-1H-pyrazole-3-carboxylic acidmethyl ester
Show more names
NSC 3383081H-Pyrazole-3-carboxylic acid, 1-methyl-, methyl esterMethyl 5-hydroxy-1-methyl-1H-pyrazole-3-carboxylate 97%
1H-Pyrazole-3-carboxylic acid, 5-hydroxy-1-methyl-, methyl esterMethyl 1-methyl-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylatemethyl 5-hydroxy-1-methylpyrazole-3-carboxylateMethyl 5-hydroxy-1-methyl-pyrazole-3-carboxylateMaybridge3_001122Methyl 5-hydroxy-1-methyl-3-pyrazolecarboxylateSCHEMBL295558SCHEMBL31134738
Database identifiers
- CAS
51985-95-6- PubChem CID
- 334058
- DTXSID
DTXSID80318978- EC Number
- 692-220-4
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 58.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 234
Physicochemical properties
- Melting point
- 195 · 195-200°C
- Boiling point
- 330.7 · 330.7±22.0 °C(Predicted)
- Density
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- solid
- pka
- 8.26 · 8.26±0.28(Predicted)
- color
- Pale brown
- InChI
- InChI=1S/C6H8N2O3/c1-8-5(9)3-4(7-8)6(10)11-2/h3,9H,1-2H3
- InChIKey
- IWOKRTHKTAEDLP-UHFFFAOYSA-N
- SMILES
- N1(C)C(O)=CC(C(OC)=O)=N1
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 280 · P280
- WGK Germany
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
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
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 (50%)
Safety data
- wgk
- 3
- hs_code
- 2933199090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P280
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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