2-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)acetic acid
Basic information
- CAS
845808-92-6- Standard SMILES
CC1=NNC(=O)C1CC(=O)O- InChIKey
NFGYDEGDXANEHY-UHFFFAOYSA-N- Molecular formula
- C6H8N2O3
- Average molar mass
- 156.14 g/mol
- Monoisotopic mass
- 156.05349212
Names & identifiers
- Preferred name
- 2-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)acetic acid
- IUPAC
- 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetic acid
- English name
- (3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)-acetic acid
- Molecular formula
- C6H8N2O3
- Molecular weight
- 156.14
Names & synonyms
2-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)acetic acid845808-92-6RefChem:455757983-453-52-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetic AcidMFCD04170350(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)acetic acid(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetic acidF1727-0265SCHEMBL16273498SMSSF-0532661VIB80892
Show more names
AKOS BB-9619AKOS BBS-000026721H-Pyrazole-4-acetic acid, 4,5-dihydro-3-methyl-5-oxo-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)-acetic acid
BBL012377STK803188AKOS000276245AKOS016039341SY305678VS-03313ST50109080ST50212886
Database identifiers
- CAS
845808-92-6- PubChem CID
- 2772063
- EC Number
- 983-453-5
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 78.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 234
Physicochemical properties
- Density
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- pka
- 3.96 · 3.96±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…