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119974-47-9 | Benzenepropanoic acid, β-amino-4-nitro-, ethyl ester, hydrochloride (1:1)
CAS No: 119974-47-9 Catalog No: AG000PWT MDL No:MFCD26743656
Product Description
Catalog Number:
AG000PWT
Chemical Name:
Benzenepropanoic acid, β-amino-4-nitro-, ethyl ester, hydrochloride (1:1)
CAS Number:
119974-47-9
Molecular Formula:
C11H15ClN2O4
Molecular Weight:
274.7008
MDL Number:
MFCD26743656
IUPAC Name:
ethyl 3-amino-3-(4-nitrophenyl)propanoate;hydrochloride
InChI:
InChI=1S/C11H14N2O4.ClH/c1-2-17-11(14)7-10(12)8-3-5-9(6-4-8)13(15)16;/h3-6,10H,2,7,12H2,1H3;1H
InChI Key:
DEYMRUWCJVPAMB-UHFFFAOYSA-N
SMILES:
CCOC(=O)CC(c1ccc(cc1)[N+](=O)[O-])N.Cl
Properties
Complexity:
269
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
274.072g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
274.701g/mol
Monoisotopic Mass:
274.072g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
98.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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