3-{[(Pyrimidin-4-yl)amino]methyl}benzoic acid
Basic information
- CAS
1291584-22-9- Standard SMILES
O=C(O)c1cccc(CNc2ccncn2)c1- InChIKey
XXVFPCCFROXGCQ-UHFFFAOYSA-N- Molecular formula
- C12H11N3O2
- Average molar mass
- 229.23 g/mol
Names & identifiers
- Preferred name
- 3-{[(Pyrimidin-4-yl)amino]methyl}benzoic acid
- IUPAC
- 3-[(pyrimidin-4-ylamino)methyl]benzoic acid
- English name
- 3-{[(pyrimidin-4-yl)amino]methyl}benzoic acid
- Molecular formula
- C12H11N3O2
- Molecular weight
- 229.23
Names & synonyms
3-{[(pyrimidin-4-yl)amino]methyl}benzoic acid1291584-22-93-[(pyrimidin-4-ylamino)methyl]benzoic acid3-((Pyrimidin-4-ylamino)methyl)benzoic acidSCHEMBL18906051RBC58422AKOS010505044CS-02336803-{[(pyrimidin-4-yl)amino]methyl}benzoicacidEN300-135338Z800212530Benzoic acid, 3-[(4-pyrimidinylamino)methyl]-
Database identifiers
- CAS
1291584-22-9
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 75.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 260
Physicochemical properties
- Boiling point
- 471.3 · 471.3±30.0 °C(Predicted)
- Density
- 1.359 · 1.359±0.06 g/cm3(Predicted)
- pka
- 4.15 · 4.15±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
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Related reactions
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Compound notes
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