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205985-97-3 | 3-Pyridinepropanoic acid, 5-bromo-β-oxo-, methyl ester
CAS No: 205985-97-3 Catalog No: AG002AFV MDL No:MFCD00216527
Product Description
Catalog Number:
AG002AFV
Chemical Name:
3-Pyridinepropanoic acid, 5-bromo-β-oxo-, methyl ester
CAS Number:
205985-97-3
Molecular Formula:
C9H8BrNO3
Molecular Weight:
258.0687
MDL Number:
MFCD00216527
IUPAC Name:
methyl 3-(5-bromopyridin-3-yl)-3-oxopropanoate
InChI:
InChI=1S/C9H8BrNO3/c1-14-9(13)3-8(12)6-2-7(10)5-11-4-6/h2,4-5H,3H2,1H3
InChI Key:
YVDRZMXIMURBFZ-UHFFFAOYSA-N
SMILES:
COC(=O)CC(=O)c1cncc(c1)Br
Properties
Complexity:
232
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.969g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
258.071g/mol
Monoisotopic Mass:
256.969g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
56.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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