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100134-80-3 | Benzoic acid, 4-(4,5-dihydro-1H-imidazol-2-yl)-, ethyl ester
CAS No: 100134-80-3 Catalog No: AG000128 MDL No:
Product Description
Catalog Number:
AG000128
Chemical Name:
Benzoic acid, 4-(4,5-dihydro-1H-imidazol-2-yl)-, ethyl ester
CAS Number:
100134-80-3
Molecular Formula:
C12H14N2O2
Molecular Weight:
218.2518
IUPAC Name:
ethyl 4-(4,5-dihydro-1H-imidazol-2-yl)benzoate
InChI:
InChI=1S/C12H14N2O2/c1-2-16-12(15)10-5-3-9(4-6-10)11-13-7-8-14-11/h3-6H,2,7-8H2,1H3,(H,13,14)
InChI Key:
YRLXFQIXPNFGPQ-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc(cc1)C1=NCCN1
Properties
Complexity:
281
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.106g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
218.256g/mol
Monoisotopic Mass:
218.106g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
50.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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