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829-45-8 | Methyl 3-oxo-3-(pyridin-4-yl);propanoate
CAS No: 829-45-8 Catalog No: AG003RPM MDL No:MFCD00466380
Product Description
Catalog Number:
AG003RPM
Chemical Name:
Methyl 3-oxo-3-(pyridin-4-yl);propanoate
CAS Number:
829-45-8
Molecular Formula:
C9H9NO3
Molecular Weight:
179.1727
MDL Number:
MFCD00466380
IUPAC Name:
methyl 3-oxo-3-pyridin-4-ylpropanoate
InChI:
InChI=1S/C9H9NO3/c1-13-9(12)6-8(11)7-2-4-10-5-3-7/h2-5H,6H2,1H3
InChI Key:
KJDIWFXVVDOKCM-UHFFFAOYSA-N
SMILES:
COC(=O)CC(=O)c1ccncc1
Properties
Complexity:
197
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.058g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
179.175g/mol
Monoisotopic Mass:
179.058g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
56.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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