Methyl 2-{4-[4-(4-fluorophenyl)-2-pyrimidinyl]phenoxy}propanoate
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Basic information
- CAS
477856-80-7- Standard SMILES
COC(=O)C(C)Oc1ccc(-c2nccc(-c3ccc(F)cc3)n2)cc1- InChIKey
SOFJRRDKXXEBPB-UHFFFAOYSA-N- Molecular formula
- C20H17FN2O3
- Average molar mass
- 352.4 g/mol
- Monoisotopic mass
- 352.12232057
Names & identifiers
- Preferred name
- Methyl 2-{4-[4-(4-fluorophenyl)-2-pyrimidinyl]phenoxy}propanoate
- IUPAC
- methyl 2-[4-[4-(4-fluorophenyl)pyrimidin-2-yl]phenoxy]propanoate
- English name
- METHYL 2-(4-[4-(4-FLUOROPHENYL)-2-PYRIMIDINYL]PHENOXY)PROPANOATE
- Molecular formula
- C20H17FN2O3
- Molecular weight
- 352.36
Names & synonyms
477856-80-7methyl 2-{4-[4-(4-fluorophenyl)-2-pyrimidinyl]phenoxy}propanoatemethyl 2-{4-[4-(4-fluorophenyl)pyrimidin-2-yl]phenoxy}propanoateMFCD02187277methyl 2-[4-[4-(4-fluorophenyl)pyrimidin-2-yl]phenoxy]propanoateMethyl 2-(4-(4-(4-fluorophenyl)pyrimidin-2-yl)phenoxy)propanoateBionet1_004349Oprea1_506890MLS001165628CHEMBL1586841HMS581F11DTXSID201331294
Show more names
METHYL 2-(4-[4-(4-FLUOROPHENYL)-2-PYRIMIDINYL]PHENOXY)PROPANOATEPropanoic acid, 2-[4-[4-(4-fluorophenyl)-2-pyrimidinyl]phenoxy]-, methyl ester
HMS2873M18AKOS005078752SMR00055011311P-114methyl2-{4-[4-(4-fluorophenyl)pyrimidin-2-yl]phenoxy}propanoate
Database identifiers
- CAS
477856-80-7- PubChem CID
- 2767784
- DTXSID
DTXSID201331294- ChEMBL
CHEMBL1586841
Properties
Computed structural propertiesFilling in
- XLogP
- 3.9
- Topological polar surface area
- 61.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 448
Experimental & physicochemical properties
Solubility2.6 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 425.2 · 425.2±45.0 °C(Predicted)
- Density
- 1.223 · 1.223±0.06 g/cm3(Predicted)
- pka
- 1.04 · 1.04±0.31(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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