2-methyl-3-(3-methyl-1H-pyrazol-1-yl)propanoic acid
Basic information
- CAS
371212-60-1- Standard SMILES
Cc1ccn(CC(C)C(=O)O)n1- InChIKey
ARJKQIWTIXNRAC-UHFFFAOYSA-N- Molecular formula
- C8H12N2O2
- Average molar mass
- 168.19 g/mol
- Monoisotopic mass
- 168.08987763
Names & identifiers
- Preferred name
- 2-methyl-3-(3-methyl-1H-pyrazol-1-yl)propanoic acid
- IUPAC
- 2-methyl-3-(3-methylpyrazol-1-yl)propanoic acid
- English name
- 2-METHYL-3-(3-METHYL-PYRAZOL-1-YL)-PROPIONIC ACID
- Molecular formula
- C8H12N2O2
- Molecular weight
- 168.19
Names & synonyms
371212-60-12-methyl-3-(3-methyl-1H-pyrazol-1-yl)propanoic acidRefChem:475306961-507-92-Methyl-3-(3-methyl-pyrazol-1-yl)-propionic acidMFCD027326352-methyl-3-(3-methylpyrazol-1-yl)propanoic acidBAS 02082622MLS000703392SCHEMBL2449768CHEMBL1884537HMS1676C15
Show more names
1H-Pyrazole-1-propanoic acid, α,3-dimethyl-
HMS2662O09ALBB-036687WPA21260AKOS000510884AKOS016341068SMR000273856DB-150110CS-0246044
Database identifiers
- CAS
371212-60-1- PubChem CID
- 3137773
- ChEMBL
CHEMBL1884537- EC Number
- 961-507-9
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 172
Physicochemical properties
- Melting point
- 103 · 103-104 °C(Solv: water (7732-18-5))
- Boiling point
- 318.7 · 318.7±25.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- pka
- 4.41 · 4.41±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xi,Xn
- Risk Statements
- 22 · 22
- HazardClass
- IRRITANT
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, 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 1 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
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Suppliers
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Related reactions
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Compound notes
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