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Home > Imidazoles > 478031-87-7
478031-87-7 | (1-methyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-1H-imidazol-5-yl)methanol
CAS No: 478031-87-7 Catalog No: AG00IPJ8 MDL No:MFCD02083422
Product Description
Catalog Number:
AG00IPJ8
Chemical Name:
(1-methyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-1H-imidazol-5-yl)methanol
CAS Number:
478031-87-7
Molecular Formula:
C12H13N3O3S
Molecular Weight:
279.3149
MDL Number:
MFCD02083422
IUPAC Name:
[3-methyl-2-[(4-nitrophenyl)methylsulfanyl]imidazol-4-yl]methanol
InChI:
InChI=1S/C12H13N3O3S/c1-14-11(7-16)6-13-12(14)19-8-9-2-4-10(5-3-9)15(17)18/h2-6,16H,7-8H2,1H3
InChI Key:
MRUNTRWMLDDKJN-UHFFFAOYSA-N
SMILES:
OCc1cnc(n1C)SCc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
305
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.068g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
279.314g/mol
Monoisotopic Mass:
279.068g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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