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163213-29-4 | 1H-Pyrazole-3,5-dicarboxylic acid, 1-(2-bromoethyl)-, 3,5-dimethyl ester
CAS No: 163213-29-4 Catalog No: AG001TVJ MDL No:MFCD00975605
Product Description
Catalog Number:
AG001TVJ
Chemical Name:
1H-Pyrazole-3,5-dicarboxylic acid, 1-(2-bromoethyl)-, 3,5-dimethyl ester
CAS Number:
163213-29-4
Molecular Formula:
C9H11BrN2O4
Molecular Weight:
291.0986
MDL Number:
MFCD00975605
IUPAC Name:
dimethyl 1-(2-bromoethyl)pyrazole-3,5-dicarboxylate
InChI:
InChI=1S/C9H11BrN2O4/c1-15-8(13)6-5-7(9(14)16-2)12(11-6)4-3-10/h5H,3-4H2,1-2H3
InChI Key:
UOIHKXZPZGPUMY-UHFFFAOYSA-N
SMILES:
BrCCn1nc(cc1C(=O)OC)C(=O)OC
Properties
Complexity:
274
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
289.99g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
291.101g/mol
Monoisotopic Mass:
289.99g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
70.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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