methyl 3-amino-4-(4-methyl-1H-pyrazol-1-yl)benzoate
Basic information
- CAS
1291529-53-7- Standard SMILES
COC(=O)c1ccc(-n2cc(C)cn2)c(N)c1- InChIKey
BEIJDKVQTFRBSK-UHFFFAOYSA-N- Molecular formula
- C12H13N3O2
- Average molar mass
- 231.25 g/mol
- Monoisotopic mass
- 231.10077667
Names & identifiers
- Preferred name
- methyl 3-amino-4-(4-methyl-1H-pyrazol-1-yl)benzoate
- IUPAC
- methyl 3-amino-4-(4-methylpyrazol-1-yl)benzoate
- English name
- methyl 3-amino-4-(4-methyl-1H-pyrazol-1-yl)benzoate
- Molecular formula
- C12H13N3O2
- Molecular weight
- 231.25
Names & synonyms
methyl 3-amino-4-(4-methyl-1H-pyrazol-1-yl)benzoate1291529-53-7methyl 3-amino-4-(4-methylpyrazol-1-yl)benzoateRBC52953AKOS010565537CS-0224013EN300-117416methyl3-amino-4-(4-methyl-1H-pyrazol-1-yl)benzoateZ802831816Benzoic acid, 3-amino-4-(4-methyl-1H-pyrazol-1-yl)-, methyl ester
Database identifiers
- CAS
1291529-53-7- PubChem CID
- 61311508
- EC Number
- 193-643-2
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 70.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 285
Physicochemical properties
- Boiling point
- 410.1 · 410.1±35.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- 1.21 · 1.21±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.
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
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