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887590-50-3 | 1H-Indazole-1-carboxylicacid, 6-amino-3-[(4-methyl-1-piperazinyl)methyl]-, 1,1-dimethylethyl ester
CAS No: 887590-50-3 Catalog No: AG004BL0 MDL No:
Product Description
Catalog Number:
AG004BL0
Chemical Name:
1H-Indazole-1-carboxylicacid, 6-amino-3-[(4-methyl-1-piperazinyl)methyl]-, 1,1-dimethylethyl ester
CAS Number:
887590-50-3
Molecular Formula:
C18H27N5O2
Molecular Weight:
345.4393
IUPAC Name:
tert-butyl 6-amino-3-[(4-methylpiperazin-1-yl)methyl]indazole-1-carboxylate
InChI:
InChI=1S/C18H27N5O2/c1-18(2,3)25-17(24)23-16-11-13(19)5-6-14(16)15(20-23)12-22-9-7-21(4)8-10-22/h5-6,11H,7-10,12,19H2,1-4H3
InChI Key:
VMKYTYUOQBWJLQ-UHFFFAOYSA-N
SMILES:
CN1CCN(CC1)Cc1nn(c2c1ccc(c2)N)C(=O)OC(C)(C)C
Properties
Complexity:
473
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
345.216g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
345.447g/mol
Monoisotopic Mass:
345.216g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
76.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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