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1391821-37-6 | 2-Pyridineacetic acid, 5-chloro-α-cyano-, 1,1-dimethylethyl ester
CAS No: 1391821-37-6 Catalog No: AG001AFN MDL No:MFCD26404020
Product Description
Catalog Number:
AG001AFN
Chemical Name:
2-Pyridineacetic acid, 5-chloro-α-cyano-, 1,1-dimethylethyl ester
CAS Number:
1391821-37-6
Molecular Formula:
C12H13ClN2O2
Molecular Weight:
252.6968
MDL Number:
MFCD26404020
IUPAC Name:
tert-butyl 2-(5-chloropyridin-2-yl)-2-cyanoacetate
InChI:
InChI=1S/C12H13ClN2O2/c1-12(2,3)17-11(16)9(6-14)10-5-4-8(13)7-15-10/h4-5,7,9H,1-3H3
InChI Key:
MZNHXBAQIVZMHE-UHFFFAOYSA-N
SMILES:
N#CC(c1ccc(cn1)Cl)C(=O)OC(C)(C)C
Properties
Complexity:
329
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.067g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
252.698g/mol
Monoisotopic Mass:
252.067g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
63A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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