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101040-85-1 | Piperazine, 1-(8-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-(2-ethoxyethyl)-, (2Z)-2-butenedioate (1:1)
CAS No: 101040-85-1 Catalog No: AG0003MB MDL No:
Product Description
Catalog Number:
AG0003MB
Chemical Name:
Piperazine, 1-(8-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-(2-ethoxyethyl)-, (2Z)-2-butenedioate (1:1)
CAS Number:
101040-85-1
Molecular Formula:
C26H31ClN2O5S
Molecular Weight:
519.0527
IUPAC Name:
but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-ethoxyethyl)piperazine
InChI:
InChI=1S/C22H27ClN2OS.C4H4O4/c1-2-26-14-13-24-9-11-25(12-10-24)20-15-17-5-3-4-6-21(17)27-22-8-7-18(23)16-19(20)22;5-3(6)1-2-4(7)8/h3-8,16,20H,2,9-15H2,1H3;1-2H,(H,5,6)(H,7,8)
InChI Key:
BTWKBTMOBJMVPE-UHFFFAOYSA-N
SMILES:
OC(=O)/C=C\C(=O)O.CCOCCN1CCN(CC1)C1Cc2ccccc2Sc2c1cc(Cl)cc2
Properties
Complexity:
579
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
518.164g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
519.053g/mol
Monoisotopic Mass:
518.164g/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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