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3998-90-1 | Methyl 2-chloro-6-methylisonicotinate
CAS No: 3998-90-1 Catalog No: AG003561 MDL No:MFCD04038391
Product Description
Catalog Number:
AG003561
Chemical Name:
Methyl 2-chloro-6-methylisonicotinate
CAS Number:
3998-90-1
Molecular Formula:
C8H8ClNO2
Molecular Weight:
185.6076
MDL Number:
MFCD04038391
IUPAC Name:
methyl 2-chloro-6-methylpyridine-4-carboxylate
InChI:
InChI=1S/C8H8ClNO2/c1-5-3-6(8(11)12-2)4-7(9)10-5/h3-4H,1-2H3
InChI Key:
BDWMGYZSQKGUFA-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(C)nc(c1)Cl
Properties
Complexity:
174
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
185.024g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
185.607g/mol
Monoisotopic Mass:
185.024g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
39.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
Literature
| Title | Journal |
|---|---|
| Aminopyrazine inhibitors binding to an unusual inactive conformation of the mitotic kinase Nek2: SAR and structural characterization. | Journal of medicinal chemistry 20101111 |
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