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1306948-45-7 | β-Alanine, N-(2-cyanoacetyl)-N-methyl-, ethyl ester
CAS No: 1306948-45-7 Catalog No: AG000UT3 MDL No:MFCD16147409
Product Description
Catalog Number:
AG000UT3
Chemical Name:
β-Alanine, N-(2-cyanoacetyl)-N-methyl-, ethyl ester
CAS Number:
1306948-45-7
Molecular Formula:
C9H14N2O3
Molecular Weight:
198.2191
MDL Number:
MFCD16147409
IUPAC Name:
ethyl 3-[(2-cyanoacetyl)-methylamino]propanoate
InChI:
InChI=1S/C9H14N2O3/c1-3-14-9(13)5-7-11(2)8(12)4-6-10/h3-5,7H2,1-2H3
InChI Key:
DVNCBZHLJHVJLS-UHFFFAOYSA-N
SMILES:
CCOC(=O)CCN(C(=O)CC#N)C
Properties
Complexity:
254
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
198.1g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
198.222g/mol
Monoisotopic Mass:
198.1g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
70.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
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