CAS 61252-00-4 Acetic acid, (p-aminobenzoyl)-, ethyl ester (6CI,7CI) (HCID 3045879)

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Basic information

CAS: 61252-00-4
Standard SMILES: CCOC(=O)CC(=O)c1ccc(N)cc1
InChIKey: WZNJZROGRIBUEH-UHFFFAOYSA-N
Molecular formula: C11H13NO3
Average molar mass: 207.23 g/mol
Monoisotopic mass: 207.08954328

Names & identifiers

Preferred name: Acetic acid, (p-aminobenzoyl)-, ethyl ester (6CI,7CI)
IUPAC: ethyl 3-(4-aminophenyl)-3-oxopropanoate
English name: Benzenepropanoic acid, 4-aMino-b-oxo-, ethyl ester
Molecular formula: C11H13NO3
Molecular weight: 207.22582

Names & synonyms

Ethyl (p-aminobenzoyl)acetateEthyl 4-amino-beta-oxobenzenepropanoateBenzenepropanoic acid, 4-amino-beta-oxo-, ethyl esterAcetic acid, (p-aminobenzoyl)-, ethyl ester (6CI,7CI)DTXSID50210157RefChem:316342DTXCID50132648ethyl 3-(4-aminophenyl)-3-oxopropanoate61252-00-4MFCD01762028Benzenepropanoic acid, 4-aMino-b-oxo-, ethyl esterethyl p-aminobenzoylacetate

Show more names

(P-AMINOBENZOYL)ACETIC ACID ETHYL ESTERethyl 3-(4-aminophenyl)-2-oxopropanoate? Benzenepropanoic acid, 4-amino-β-oxo-, ethyl ester

SCHEMBL8600414CHEMBL3278331ZB1099AKOS030528565Ethyl 4-amino-|A-oxobenzenepropanoateSB78507ethyl3-(4-aminophenyl)-3-oxopropanoateSY237878

Database identifiers

CAS: 61252-00-4
PubChem CID: 3045879
DTXSID: DTXSID50210157
ChEMBL

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 69.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 15
Formal charge: 0
Complexity: 232

Physicochemical properties

Melting point: 145 °C · 145 °C
Boiling point: 357.7 · 357.7±17.0 °C(Predicted)
Density: 1.175 · 1.175±0.06 g/cm3(Predicted)
storage temp.: Store at Room Tem.
pka: 10.88 · 10.88±0.25(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501