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88202-93-1 | 3H-Pyrazole-3,5-dicarboxylic acid, 5-(2-bromoethyl) 3-ethyl ester
CAS No: 88202-93-1 Catalog No: AG004C3R MDL No:
Product Description
Catalog Number:
AG004C3R
Chemical Name:
3H-Pyrazole-3,5-dicarboxylic acid, 5-(2-bromoethyl) 3-ethyl ester
CAS Number:
88202-93-1
Molecular Formula:
C9H11BrN2O4
Molecular Weight:
291.0986
IUPAC Name:
5-O-(2-bromoethyl) 3-O-ethyl 3H-pyrazole-3,5-dicarboxylate
InChI:
InChI=1S/C9H11BrN2O4/c1-2-15-8(13)6-5-7(12-11-6)9(14)16-4-3-10/h5-6H,2-4H2,1H3
InChI Key:
BYXGLLQYJBZJFC-UHFFFAOYSA-N
SMILES:
BrCCOC(=O)C1=CC(N=N1)C(=O)OCC
Properties
Complexity:
340
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:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
291.101g/mol
Monoisotopic Mass:
289.99g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
77.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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