Benzenebutanoic acid, a-[[(1S)-1-carboxyethyl]amino]-, monoethylester, (aS)-


Chemical Name: Benzenebutanoic acid, a-[[(1S)-1-carboxyethyl]amino]-, monoethylester, (aS)-
CAS Number: 82717-96-2
Product Number: AG003SMH(AGN-PC-0UMY7V)
Synonyms:
MDL No: MFCD00209976
Molecular Formula: C15H21NO4
Molecular Weight: 279.3315

Identification/Properties


Properties
MP:
150-152 °C(lit.)
BP:
441.2°C at 760 mmHg
Storage:
Inert atmosphere;Room Temperature;
Form:
Solid
Refractive Index:
29.5 ° (C=1, MeOH)
Solubility:
6g/l
Computed Properties
Molecular Weight:
279.336g/mol
XLogP3:
0.1
Hydrogen Bond Donor Count:
2
Hydrogen Bond Acceptor Count:
5
Rotatable Bond Count:
9
Exact Mass:
279.147g/mol
Monoisotopic Mass:
279.147g/mol
Topological Polar Surface Area:
75.6A^2
Heavy Atom Count:
20
Formal Charge:
0
Complexity:
313
Isotope Atom Count:
0
Defined Atom Stereocenter Count:
2
Undefined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Covalently-Bonded Unit Count:
1
Compound Is Canonicalized:
Yes

Safety Information


GHS Pictogram:
Signal Word:
Warning
UN#:
N/A
Hazard Statements:
H315-H319-H335
Precautionary Statements:
P261-P305+P351+P338
Class:
N/A
Packing Group:
N/A

NMR Spectrum


Other Analytical Data


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