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Home > Bromides > 1234616-42-2
1234616-42-2 | 1H-Pyrrolo[2,3-b]pyridine-1-carboxylic acid, 5-bromo-3-(chloromethyl)-, 1,1-dimethylethyl ester
CAS No: 1234616-42-2 Catalog No: AG000KNI MDL No:MFCD17015935
Product Description
Catalog Number:
AG000KNI
Chemical Name:
1H-Pyrrolo[2,3-b]pyridine-1-carboxylic acid, 5-bromo-3-(chloromethyl)-, 1,1-dimethylethyl ester
CAS Number:
1234616-42-2
Molecular Formula:
C13H14BrClN2O2
Molecular Weight:
345.6195
MDL Number:
MFCD17015935
IUPAC Name:
tert-butyl 5-bromo-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
InChI:
InChI=1S/C13H14BrClN2O2/c1-13(2,3)19-12(18)17-7-8(5-15)10-4-9(14)6-16-11(10)17/h4,6-7H,5H2,1-3H3
InChI Key:
SHRIZQSBVKMZHE-UHFFFAOYSA-N
SMILES:
ClCc1cn(c2c1cc(Br)cn2)C(=O)OC(C)(C)C
Properties
Complexity:
348
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
343.993g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
345.621g/mol
Monoisotopic Mass:
343.993g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
44.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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