Diethyl (4-amino-3-fluorophenyl)methylmalonate

HCID 11630571
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Basic information

CAS
78543-08-5
Standard SMILES
CCOC(=O)C(C)(C(=O)OCC)c1ccc(N)c(F)c1
InChIKey
AXSSLCGWLSGEET-UHFFFAOYSA-N
Molecular formula
C14H18FNO4
Average molar mass
283.29 g/mol
Monoisotopic mass
283.12198628

Names & identifiers

Preferred name
Diethyl (4-amino-3-fluorophenyl)methylmalonate
IUPAC
diethyl 2-(4-amino-3-fluorophenyl)-2-methylpropanedioate
English name
diethyl (4-amino-3-fluorophenyl)methylmalonate
Molecular formula
C14H18FNO4
Molecular weight
283.3

Names & synonyms

78543-08-5Diethyl (4-amino-3-fluorophenyl)methylmalonatediethyl 2-(4-amino-3-fluorophenyl)-2-methylmalonateFlurbiprofen Impurity Jdiethyl 2-(4-amino-3-fluorophenyl)-2-methylpropanedioate1,3-diethyl 2-(4-amino-3-fluorophenyl)-2-methylpropanedioateSCHEMBL140210SCHEMBL30853648DTXSID10999835EINECS 278-943-4NS00058472diethyl(4-amino-3-fluorophenyl)(methyl)propanedioate
Show more names
Flurbiprofen Impurity 51Linagliptin Impurity CD101223-(2-fluoro-[1,1'-biphenyl]-4-yl)propanoic aciddiethyl 2-(4-amino-3-fluorophenyl)-2-methylmalonaetDiethyl-2-(4-amino-3-fluorophenyl)-2- methylmalonate2-[(4-Amino-3-fluorophenyl)methyl]propanedioic acid diethyl ester2-(4-Amino-3-fluorophenyl)-2-methylpropanedioic acid diethyl esterPropanedioic acid, 2-(4-amino-3-fluorophenyl)-2-methyl-, 1,3-diethyl ester
diethyl (4-amino-3-fluorophenyl)(methyl)propanedioate

Database identifiers

CAS
78543-08-5
PubChem CID
11630571
DTXSID
DTXSID10999835
EC Number
278-943-4
Nikkaji
J425.325F

Properties

Computed structural properties

XLogP
2.3
Topological polar surface area
78.6 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
6
Rotatable bonds
7
Heavy atoms
20

Physicochemical properties

Boiling point
362.6 · 362.6±42.0 °C(Predicted)
Density
1.202 · 1.202±0.06 g/cm3(Predicted)
storage temp.
2 · 2-8°C, protect from light
pka
1.78 · 1.78±0.10(Predicted)
Appearance
Colorless to light yellow Liquid
Symbol(GHS)
7 · GHS07

Safety & regulation

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302-H315-H319-H335
Precautionary statements
P280-P305+P351+P338

Chemistry & industry

Suppliers41 total

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
上海泰矶林实业有限公司02150630626 17717886015 · [email protected]

Related reactions

4 records
New reaction record

Compound notes

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