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77345-91-6 | 1,2,3,4-Butanetetrol,1-(6-chloro-1-phenyl-1H-pyrazolo[3,4-b]quinoxalin-3-yl)-, [1R-(1R*,2S*,3R*)]-(9CI)
CAS No: 77345-91-6 Catalog No: AG005BUT MDL No:
Product Description
Catalog Number:
AG005BUT
Chemical Name:
1,2,3,4-Butanetetrol,1-(6-chloro-1-phenyl-1H-pyrazolo[3,4-b]quinoxalin-3-yl)-, [1R-(1R*,2S*,3R*)]-(9CI)
CAS Number:
77345-91-6
Molecular Formula:
C19H17ClN4O4
Molecular Weight:
400.8157
IUPAC Name:
1-(6-chloro-1-phenylpyrazolo[3,4-b]quinoxalin-3-yl)butane-1,2,3,4-tetrol
InChI:
InChI=1S/C19H17ClN4O4/c20-10-6-7-12-13(8-10)21-16-15(18(28)17(27)14(26)9-25)23-24(19(16)22-12)11-4-2-1-3-5-11/h1-8,14,17-18,25-28H,9H2
InChI Key:
OBLPMOKNBDHBSY-UHFFFAOYSA-N
SMILES:
OCC(C(C(c1nn(c2c1nc1cc(Cl)ccc1n2)c1ccccc1)O)O)O
NSC Number:
351372
Properties
Complexity:
526
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
400.094g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
400.819g/mol
Monoisotopic Mass:
400.094g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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