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Home > Imidazoles > 98165-62-9
98165-62-9 | Benzoic acid, 4-(1H-imidazol-1-ylmethyl)-2-methoxy-, methyl ester
CAS No: 98165-62-9 Catalog No: AG0069KP MDL No:
Product Description
Catalog Number:
AG0069KP
Chemical Name:
Benzoic acid, 4-(1H-imidazol-1-ylmethyl)-2-methoxy-, methyl ester
CAS Number:
98165-62-9
Molecular Formula:
C13H14N2O3
Molecular Weight:
246.2619
IUPAC Name:
methyl 4-(imidazol-1-ylmethyl)-2-methoxybenzoate
InChI:
InChI=1S/C13H14N2O3/c1-17-12-7-10(8-15-6-5-14-9-15)3-4-11(12)13(16)18-2/h3-7,9H,8H2,1-2H3
InChI Key:
UWBQAFPFKNNAGQ-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1OC)Cn1cncc1
Properties
Complexity:
285
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.1g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
246.266g/mol
Monoisotopic Mass:
246.1g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
53.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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