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113444-44-3 | 1H-Imidazole-5-carboxylic acid, 2-bromo-4-propyl-, ethyl ester
CAS No: 113444-44-3 Catalog No: AG0008M5 MDL No:
Product Description
Catalog Number:
AG0008M5
Chemical Name:
1H-Imidazole-5-carboxylic acid, 2-bromo-4-propyl-, ethyl ester
CAS Number:
113444-44-3
Molecular Formula:
C9H13BrN2O2
Molecular Weight:
261.1157
IUPAC Name:
ethyl 2-bromo-5-propyl-1H-imidazole-4-carboxylate
InChI:
InChI=1S/C9H13BrN2O2/c1-3-5-6-7(8(13)14-4-2)12-9(10)11-6/h3-5H2,1-2H3,(H,11,12)
InChI Key:
KKVQODVXTZLJLO-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1[nH]c(nc1CCC)Br
Properties
Complexity:
201
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
260.016g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
261.119g/mol
Monoisotopic Mass:
260.016g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
55A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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