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27833-64-3 | Butanedioic acid, compd. with 2-chloro-11-(4-methyl-1-piperazinyl)dibenz[b,f][1,4]oxazepine (1:1)
CAS No: 27833-64-3 Catalog No: AG002UW4 MDL No:MFCD00069298
Product Description
Catalog Number:
AG002UW4
Chemical Name:
Butanedioic acid, compd. with 2-chloro-11-(4-methyl-1-piperazinyl)dibenz[b,f][1,4]oxazepine (1:1)
CAS Number:
27833-64-3
Molecular Formula:
C22H24ClN3O5
Molecular Weight:
445.8961
MDL Number:
MFCD00069298
IUPAC Name:
butanedioic acid;8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
InChI:
InChI=1S/C18H18ClN3O.C4H6O4/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18;5-3(6)1-2-4(7)8/h2-7,12H,8-11H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChI Key:
YQZBAXDVDZTKEQ-UHFFFAOYSA-N
SMILES:
CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2.OC(=O)CCC(=O)O
EC Number:
248-682-0
UNII:
X59SG0MRYU
NSC Number:
759578
Properties
Complexity:
542
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
445.14g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
445.9g/mol
Monoisotopic Mass:
445.14g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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