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17985-82-9 | Phosphonic acid, [2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]- (9CI)
CAS No: 17985-82-9 Catalog No: AG0027BK MDL No:
Product Description
Catalog Number:
AG0027BK
Chemical Name:
Phosphonic acid, [2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]- (9CI)
CAS Number:
17985-82-9
Molecular Formula:
C9H14NO5P
Molecular Weight:
247.1849
IUPAC Name:
2-[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]ethylphosphonic acid
InChI:
InChI=1S/C9H14NO5P/c1-6-9(12)8(5-11)7(4-10-6)2-3-16(13,14)15/h4,11-12H,2-3,5H2,1H3,(H2,13,14,15)
InChI Key:
JWJVWJVYBWLXDN-UHFFFAOYSA-N
SMILES:
OCc1c(cnc(c1O)C)CCP(=O)(O)O
NSC Number:
134710
Properties
Complexity:
269
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.061g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
247.187g/mol
Monoisotopic Mass:
247.061g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.5
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