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131779-46-9 | 1-Piperazinecarboxylic acid, 4-(1,2-benzisothiazol-3-yl)-, 1,1-dimethylethyl ester
CAS No: 131779-46-9 Catalog No: AG000ZQ7 MDL No:MFCD09038666
Product Description
Catalog Number:
AG000ZQ7
Chemical Name:
1-Piperazinecarboxylic acid, 4-(1,2-benzisothiazol-3-yl)-, 1,1-dimethylethyl ester
CAS Number:
131779-46-9
Molecular Formula:
C16H21N3O2S
Molecular Weight:
319.4218
MDL Number:
MFCD09038666
IUPAC Name:
tert-butyl 4-(1,2-benzothiazol-3-yl)piperazine-1-carboxylate
InChI:
InChI=1S/C16H21N3O2S/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)14-12-6-4-5-7-13(12)22-17-14/h4-7H,8-11H2,1-3H3
InChI Key:
SVEGEVBKWFQUFE-UHFFFAOYSA-N
SMILES:
O=C(N1CCN(CC1)c1nsc2c1cccc2)OC(C)(C)C
Properties
Complexity:
405
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
319.135g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
319.423g/mol
Monoisotopic Mass:
319.135g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
73.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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