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6968-72-5 | 3-Pyridylcarbinol N-oxide
CAS No: 6968-72-5 Catalog No: AG003JWB MDL No:MFCD00006204
Product Description
Catalog Number:
AG003JWB
Chemical Name:
3-Pyridylcarbinol N-oxide
CAS Number:
6968-72-5
Molecular Formula:
C6H7NO2
Molecular Weight:
125.1253
MDL Number:
MFCD00006204
IUPAC Name:
(1-oxidopyridin-1-ium-3-yl)methanol
InChI:
InChI=1S/C6H7NO2/c8-5-6-2-1-3-7(9)4-6/h1-4,8H,5H2
InChI Key:
LQYJAVWWKTWWKN-UHFFFAOYSA-N
SMILES:
OCc1ccc[n+](c1)[O-]
EC Number:
230-187-6
UNII:
BR2Z22465M
Properties
Complexity:
87.1
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
125.048g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
125.127g/mol
Monoisotopic Mass:
125.048g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
45.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1
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