2-[3-(2-Chloro-6-fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid
Basic information
- CAS
303986-53-0- Standard SMILES
O=C(O)CN1C(=O)C(=O)N(Cc2c(F)cccc2Cl)C1=O- InChIKey
OLCOMWSHMRXIMF-UHFFFAOYSA-N- Molecular formula
- C12H8ClFN2O5
- Average molar mass
- 314.65 g/mol
- Monoisotopic mass
- 314.0105772
Names & identifiers
- Preferred name
- 2-[3-(2-Chloro-6-fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid
- IUPAC
- 2-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
- English name
- 2-[3-(2-Chloro-6-fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid
- Molecular formula
- C12H8ClFN2O5
- Molecular weight
- 314.65
Names & synonyms
303986-53-02-[3-(2-chloro-6-fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid2-{3-[(2-chloro-6-fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl}acetic acid2-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acidC12H8ClFN2O5MLS001165630CHEMBL1323652DTXSID901331952HMS2874B20MFCD01314586AKOS005078307{3-[(2-chloro-6-fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl}acetic acid
Show more names
1-Imidazolidineacetic acid, 3-[(2-chloro-6-fluorophenyl)methyl]-2,4,5-trioxo-
2-[3-[(2-chloro-6-fluoro-phenyl)methyl]-2,4,5-trioxo-imidazolidin-1-yl]acetic AcidSMR00054982311M-0332-{3-[(2-chloro-6-fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl}aceticacid
Database identifiers
- CAS
303986-53-0- PubChem CID
- 2767599
- DTXSID
DTXSID901331952- ChEMBL
CHEMBL1323652
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 95 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 500
Experimental & physicochemical properties
Solubility45.5 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 548.8 · 548.8±50.0 °C(Predicted)
- Density
- 1.682 · 1.682±0.06 g/cm3(Predicted)
- pka
- 3.14 · 3.14±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
Loading…