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Home > Imidazoles > 149396-91-8
149396-91-8 | 1H-Imidazole-2-methanol, α-[3-(1,1-dimethylethyl)-2-hydroxy-6-methylphenyl]-1-methyl-5-nitro-
CAS No: 149396-91-8 Catalog No: AG001LNY MDL No:
Product Description
Catalog Number:
AG001LNY
Chemical Name:
1H-Imidazole-2-methanol, α-[3-(1,1-dimethylethyl)-2-hydroxy-6-methylphenyl]-1-methyl-5-nitro-
CAS Number:
149396-91-8
Molecular Formula:
C16H21N3O4
Molecular Weight:
319.3556
IUPAC Name:
6-tert-butyl-2-[hydroxy-(1-methyl-5-nitroimidazol-2-yl)methyl]-3-methylphenol
InChI:
InChI=1S/C16H21N3O4/c1-9-6-7-10(16(2,3)4)13(20)12(9)14(21)15-17-8-11(18(15)5)19(22)23/h6-8,14,20-21H,1-5H3
InChI Key:
CRIMPGQQEKVTHW-UHFFFAOYSA-N
SMILES:
Cc1ccc(c(c1C(c1ncc(n1C)[N+](=O)[O-])O)O)C(C)(C)C
Properties
Complexity:
434
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
319.153g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
319.361g/mol
Monoisotopic Mass:
319.153g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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