3-methyl-2-(1-methyl-1H-pyrazol-4-yl)butanoic acid
Basic information
- CAS
1248324-67-5- Standard SMILES
CC(C)C(C(=O)O)c1cnn(C)c1- InChIKey
PFVLKGPPGGIGPZ-UHFFFAOYSA-N- Molecular formula
- C9H14N2O2
- Average molar mass
- 182.22 g/mol
- Monoisotopic mass
- 182.10552769
Names & identifiers
- Preferred name
- 3-methyl-2-(1-methyl-1H-pyrazol-4-yl)butanoic acid
- IUPAC
- 3-methyl-2-(1-methylpyrazol-4-yl)butanoic acid
Names & synonyms
1248324-67-53-methyl-2-(1-methyl-1H-pyrazol-4-yl)butanoic acidRefChem:503589867-795-13-methyl-2-(1-methylpyrazol-4-yl)butanoic acid3-methyl-2-(1-methyl-1H-pyrazol-4-yl)butanoicacidSCHEMBL22367458AKOS011682705DB-152032CS-0223089EN300-1138401
Database identifiers
- CAS
1248324-67-5- PubChem CID
- 62395396
- EC Number
- 867-795-1
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 194
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%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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