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101040-99-7 | Piperazine, 1-(2-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-(2-phenoxyethyl)-, (2Z)-2-butenedioate (1:1)
CAS No: 101040-99-7 Catalog No: AG0003M9 MDL No:
Product Description
Catalog Number:
AG0003M9
Chemical Name:
Piperazine, 1-(2-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-(2-phenoxyethyl)-, (2Z)-2-butenedioate (1:1)
CAS Number:
101040-99-7
Molecular Formula:
C30H31ClN2O5S
Molecular Weight:
567.0955
IUPAC Name:
but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-(2-phenoxyethyl)piperazine
InChI:
InChI=1S/C26H27ClN2OS.C4H4O4/c27-21-10-11-25-20(18-21)19-24(23-8-4-5-9-26(23)31-25)29-14-12-28(13-15-29)16-17-30-22-6-2-1-3-7-22;5-3(6)1-2-4(7)8/h1-11,18,24H,12-17,19H2;1-2H,(H,5,6)(H,7,8)
InChI Key:
RDBGKRRVSVLZIL-UHFFFAOYSA-N
SMILES:
Clc1ccc2c(c1)CC(N1CCN(CC1)CCOc1ccccc1)c1c(S2)cccc1.OC(=O)/C=C\C(=O)O
Properties
Complexity:
671
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
566.164g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
567.097g/mol
Monoisotopic Mass:
566.164g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
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