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124959-53-1 | Phthalazine, 1-benzo[b]thien-2-yl-4-[[2-(4-methyl-1-piperazinyl)ethyl]thio]-, hydrobromide (1:2)
CAS No: 124959-53-1 Catalog No: AG000MX4 MDL No:
Product Description
Catalog Number:
AG000MX4
Chemical Name:
Phthalazine, 1-benzo[b]thien-2-yl-4-[[2-(4-methyl-1-piperazinyl)ethyl]thio]-, hydrobromide (1:2)
CAS Number:
124959-53-1
Molecular Formula:
C23H26Br2N4S2
Molecular Weight:
582.4173
IUPAC Name:
1-(1-benzothiophen-2-yl)-4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]phthalazine
InChI:
InChI=1S/C23H24N4S2/c1-26-10-12-27(13-11-26)14-15-28-23-19-8-4-3-7-18(19)22(24-25-23)21-16-17-6-2-5-9-20(17)29-21/h2-9,16H,10-15H2,1H3
InChI Key:
MBMQHMLDHXMNDE-UHFFFAOYSA-N
SMILES:
CN1CCN(CC1)CCSc1nnc(c2c1cccc2)c1cc2c(s1)cccc2.Br.Br
NSC Number:
619020
Properties
Complexity:
527
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
420.144g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
420.593g/mol
Monoisotopic Mass:
420.144g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
85.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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