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86490-09-7 | Benzeneacetic acid, alpha-hydroxy-, 2-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:2)
CAS No: 86490-09-7 Catalog No: AG004M10 MDL No:
Product Description
Catalog Number:
AG004M10
Chemical Name:
Benzeneacetic acid, alpha-hydroxy-, 2-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:2)
CAS Number:
86490-09-7
Molecular Formula:
C36H37ClN2O11S
Molecular Weight:
741.2038
IUPAC Name:
but-2-enedioic acid;2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 2-hydroxy-2-phenylacetate
InChI:
InChI=1S/C28H29ClN2O3S.2C4H4O4/c29-22-10-11-26-23(19-22)24(18-21-8-4-5-9-25(21)35-26)31-14-12-30(13-15-31)16-17-34-28(33)27(32)20-6-2-1-3-7-20;2*5-3(6)1-2-4(7)8/h1-11,19,24,27,32H,12-18H2;2*1-2H,(H,5,6)(H,7,8)
InChI Key:
LYGCRODFOSZYBQ-UHFFFAOYSA-N
SMILES:
Clc1ccc2c(c1)C(Cc1c(S2)cccc1)N1CCN(CC1)CCOC(=O)C(c1ccccc1)O.OC(=O)/C=C\C(=O)O.OC(=O)/C=C\C(=O)O
Properties
Complexity:
804
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
740.181g/mol
Formal Charge:
0
Heavy Atom Count:
51
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
741.205g/mol
Monoisotopic Mass:
740.181g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
228A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
2
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