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1628047-84-6 | Benzoic acid, 4-bromo-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-, 1,1-dimethylethyl ester
CAS No: 1628047-84-6 Catalog No: AG001TFH MDL No:
Product Description
Catalog Number:
AG001TFH
Chemical Name:
Benzoic acid, 4-bromo-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-, 1,1-dimethylethyl ester
CAS Number:
1628047-84-6
Molecular Formula:
C18H17BrN2O3
Molecular Weight:
389.2432
IUPAC Name:
tert-butyl 4-bromo-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
InChI:
InChI=1S/C18H17BrN2O3/c1-18(2,3)24-17(22)14-5-4-12(19)9-15(14)23-13-8-11-6-7-20-16(11)21-10-13/h4-10H,1-3H3,(H,20,21)
InChI Key:
QTUZSJSEZUZNAS-UHFFFAOYSA-N
SMILES:
Brc1ccc(c(c1)Oc1cnc2c(c1)cc[nH]2)C(=O)OC(C)(C)C
EC Number:
942-459-8
Properties
Complexity:
454
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
388.042g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
389.249g/mol
Monoisotopic Mass:
388.042g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
64.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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