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Home > Bromides > 1449117-59-2
1449117-59-2 | 1,2,4-Triazolo[4,3-c]pyrimidine-6(5H)-carboxylic acid, 3-bromo-7,8-dihydro-, 1,1-dimethylethyl ester
CAS No: 1449117-59-2 Catalog No: AG001KCQ MDL No:
Product Description
Catalog Number:
AG001KCQ
Chemical Name:
1,2,4-Triazolo[4,3-c]pyrimidine-6(5H)-carboxylic acid, 3-bromo-7,8-dihydro-, 1,1-dimethylethyl ester
CAS Number:
1449117-59-2
Molecular Formula:
C10H15BrN4O2
Molecular Weight:
303.1557
IUPAC Name:
tert-butyl 3-bromo-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c]pyrimidine-6-carboxylate
InChI:
InChI=1S/C10H15BrN4O2/c1-10(2,3)17-9(16)14-5-4-7-12-13-8(11)15(7)6-14/h4-6H2,1-3H3
InChI Key:
NSJUWQHRMJTWTL-UHFFFAOYSA-N
SMILES:
O=C(N1CCc2n(C1)c(Br)nn2)OC(C)(C)C
Properties
Complexity:
307
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
302.038g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
303.16g/mol
Monoisotopic Mass:
302.038g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
60.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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