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87008-90-0 | 3-chloro-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-pyridazin-4-one
CAS No: 87008-90-0 Catalog No: AG004NRE MDL No:
Product Description
Catalog Number:
AG004NRE
Chemical Name:
3-chloro-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-pyridazin-4-one
CAS Number:
87008-90-0
Molecular Formula:
C9H11ClN2O6
Molecular Weight:
278.6464
IUPAC Name:
6-chloro-2-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxypyridazin-3-one
InChI:
InChI=1S/C9H11ClN2O6/c10-8-3(14)1-5(15)12(11-8)9-7(17)6(16)4(2-13)18-9/h1,4,6-7,9,13-14,16-17H,2H2
InChI Key:
PUECCSPXBNHEBF-UHFFFAOYSA-N
SMILES:
OCC1OC(C(C1O)O)n1nc(Cl)c(=O)cc1O
NSC Number:
282183
Properties
Complexity:
425
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
278.031g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
278.645g/mol
Monoisotopic Mass:
278.031g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
123A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.1
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