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1019-72-3 | 5-Benzylamino-4-chloro-2H-pyridazin-3-one
CAS No: 1019-72-3 Catalog No: AG01FBG5 MDL No:
Product Description
Catalog Number:
AG01FBG5
Chemical Name:
5-Benzylamino-4-chloro-2H-pyridazin-3-one
CAS Number:
1019-72-3
Molecular Formula:
C11H10ClN3O
Molecular Weight:
235.6696
IUPAC Name:
4-(benzylamino)-5-chloro-1H-pyridazin-6-one
InChI:
InChI=1S/C11H10ClN3O/c12-10-9(7-14-15-11(10)16)13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,13,15,16)
InChI Key:
PTDXPSQYDOFAAV-UHFFFAOYSA-N
SMILES:
O=c1[nH]ncc(c1Cl)NCc1ccccc1
Properties
Complexity:
332
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.051g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
235.671g/mol
Monoisotopic Mass:
235.051g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
53.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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