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124870-33-3 | 4-Pyridineacetic acid, 3-cyano-, methyl ester
CAS No: 124870-33-3 Catalog No: AG000MTJ MDL No:MFCD11847770
Product Description
Catalog Number:
AG000MTJ
Chemical Name:
4-Pyridineacetic acid, 3-cyano-, methyl ester
CAS Number:
124870-33-3
Molecular Formula:
C9H8N2O2
Molecular Weight:
176.1720
MDL Number:
MFCD11847770
IUPAC Name:
methyl 2-(3-cyanopyridin-4-yl)acetate
InChI:
InChI=1S/C9H8N2O2/c1-13-9(12)4-7-2-3-11-6-8(7)5-10/h2-3,6H,4H2,1H3
InChI Key:
NWUXXKOZANWHAK-UHFFFAOYSA-N
SMILES:
COC(=O)Cc1ccncc1C#N
Properties
Complexity:
231
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.059g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
176.175g/mol
Monoisotopic Mass:
176.059g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
63A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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