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155289-55-7 | 2-(4-(4-(3-(1,2-benzisothiazolyl))-1-piperazinyl)butyl)-4a,5,6,7,8,8a-hexahydro-1(2H)-phthalazinone
CAS No: 155289-55-7 Catalog No: AG00AUTE MDL No:
Product Description
Catalog Number:
AG00AUTE
Chemical Name:
2-(4-(4-(3-(1,2-benzisothiazolyl))-1-piperazinyl)butyl)-4a,5,6,7,8,8a-hexahydro-1(2H)-phthalazinone
CAS Number:
155289-55-7
IUPAC Name:
(4aR,8aR)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
InChI:
InChI=1S/C23H31N5OS/c29-23-19-8-2-1-7-18(19)17-24-28(23)12-6-5-11-26-13-15-27(16-14-26)22-20-9-3-4-10-21(20)30-25-22/h3-4,9-10,17-19H,1-2,5-8,11-16H2/t18-,19+/m0/s1
InChI Key:
BBONTYVGVUFBBF-RBUKOAKNSA-N
Properties
Complexity:
623
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
425.225g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
425.595g/mol
Monoisotopic Mass:
425.225g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
80.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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