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Home > Imidazoles > 160446-18-4
160446-18-4 | Benzoic acid, 4-(1H-imidazol-1-ylmethyl)-, methyl ester
CAS No: 160446-18-4 Catalog No: AG001RXE MDL No:MFCD00608318
Product Description
Catalog Number:
AG001RXE
Chemical Name:
Benzoic acid, 4-(1H-imidazol-1-ylmethyl)-, methyl ester
CAS Number:
160446-18-4
Molecular Formula:
C12H12N2O2
Molecular Weight:
216.2359
MDL Number:
MFCD00608318
IUPAC Name:
methyl 4-(imidazol-1-ylmethyl)benzoate
InChI:
InChI=1S/C12H12N2O2/c1-16-12(15)11-4-2-10(3-5-11)8-14-7-6-13-9-14/h2-7,9H,8H2,1H3
InChI Key:
HMWIIHIOSBESMH-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)Cn1cncc1
Properties
Complexity:
237
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
216.09g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
216.24g/mol
Monoisotopic Mass:
216.09g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
44.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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