ethyl 2-amino-4-(2,4-difluorophenyl)-7-hydroxy-4H-chromene-3-carboxylate
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Basic information
- CAS
354553-20-1- Standard SMILES
CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F- InChIKey
KTFJSKIITFTJGW-UHFFFAOYSA-N- Molecular formula
- C18H15F2NO4
- Average molar mass
- 347.3 g/mol
- Monoisotopic mass
- 347.09691428
Names & identifiers
- Preferred name
- ethyl 2-amino-4-(2,4-difluorophenyl)-7-hydroxy-4H-chromene-3-carboxylate
- IUPAC
- ethyl 2-amino-4-(2,4-difluorophenyl)-7-hydroxy-4H-chromene-3-carboxylate
- English name
- ethyl 2-amino-4-(2,4-difluorophenyl)-7-hydroxy-4H-chromene-3-carboxylate
- Molecular formula
- C18H15F2NO4
- Molecular weight
- 347.31
Names & synonyms
ethyl 2-amino-4-(2,4-difluorophenyl)-7-hydroxy-4H-chromene-3-carboxylate2-Amino-4-(2,4-difluoro-phenyl)-7-hydroxy-4H-chromene-3-carboxylic acid ethyl esterMLS001205301HMS2836N21AKOS000670303AKOS022010405CCG-123005NCGC00285581-01SMR000524100ST50303875AB00360465-05AM-807/12739043
Show more names
4H-1-Benzopyran-3-carboxylic acid, 2-amino-4-(2,4-difluorophenyl)-7-hydroxy-, ethyl ester
354553-20-1
Database identifiers
- CAS
354553-20-1- PubChem CID
- 2962019
- ChEMBL
CHEMBL1082422
Properties
Computed structural propertiesFilling in
- XLogP
- 3.6
- Topological polar surface area
- 81.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 541
Experimental & physicochemical properties
Solubility<0.7 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 205 °C · 205 °C
- Boiling point
- 468 · 468.0±45.0 °C(Predicted)
- Density
- 1.393 · 1.393±0.06 g/cm3(Predicted)
- pka
- 9.19 · 9.19±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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