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88070-41-1 | 5-Pyrimidinol, 4,6-dimethyl-2-(phenylmethyl)-, 1-oxide
CAS No: 88070-41-1 Catalog No: AG004EU4 MDL No:
Product Description
Catalog Number:
AG004EU4
Chemical Name:
5-Pyrimidinol, 4,6-dimethyl-2-(phenylmethyl)-, 1-oxide
CAS Number:
88070-41-1
Molecular Formula:
C13H14N2O2
Molecular Weight:
230.2625
IUPAC Name:
2-benzyl-4,6-dimethyl-1-oxidopyrimidin-1-ium-5-ol
InChI:
InChI=1S/C13H14N2O2/c1-9-13(16)10(2)15(17)12(14-9)8-11-6-4-3-5-7-11/h3-7,16H,8H2,1-2H3
InChI Key:
CBAVPPWDYUEJBW-UHFFFAOYSA-N
SMILES:
Cc1nc(Cc2ccccc2)[n+](c(c1O)C)[O-]
Properties
Complexity:
244
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
230.106g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
230.267g/mol
Monoisotopic Mass:
230.106g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
58.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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