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Home > Imidazoles > 91219-87-3
91219-87-3 | ALPHA-(3-(1,1-DIMETHYLETHYL)-2-HYDROXYPHENYL)-1-METHYL-5-NITRO-1H-IMIDAZOLE-2-METHANOL
CAS No: 91219-87-3 Catalog No: AG006PHU MDL No:
Product Description
Catalog Number:
AG006PHU
Chemical Name:
ALPHA-(3-(1,1-DIMETHYLETHYL)-2-HYDROXYPHENYL)-1-METHYL-5-NITRO-1H-IMIDAZOLE-2-METHANOL
CAS Number:
91219-87-3
Molecular Formula:
C15H19N3O4
Molecular Weight:
305.3291
IUPAC Name:
2-tert-butyl-6-[hydroxy-(1-methyl-5-nitroimidazol-2-yl)methyl]phenol
InChI:
InChI=1S/C15H19N3O4/c1-15(2,3)10-7-5-6-9(12(10)19)13(20)14-16-8-11(17(14)4)18(21)22/h5-8,13,19-20H,1-4H3
InChI Key:
MCNHVAPDUVFZDZ-UHFFFAOYSA-N
SMILES:
OC(c1cccc(c1O)C(C)(C)C)c1ncc(n1C)[N+](=O)[O-]
Properties
Complexity:
407
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
305.138g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
305.334g/mol
Monoisotopic Mass:
305.138g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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