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Home > Boronic Acids > 1381878-52-9
1381878-52-9 | 1H-Indole-1-carboxylic acid, 4-borono-5,7-difluoro-, 1-(1,1-dimethylethyl) ester
CAS No: 1381878-52-9 Catalog No: AG01F3VD MDL No:
Product Description
Catalog Number:
AG01F3VD
Chemical Name:
1H-Indole-1-carboxylic acid, 4-borono-5,7-difluoro-, 1-(1,1-dimethylethyl) ester
CAS Number:
1381878-52-9
Molecular Formula:
C13H14BF2NO4
Molecular Weight:
297.0624
IUPAC Name:
[5,7-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]boronic acid
InChI:
InChI=1S/C13H14BF2NO4/c1-13(2,3)21-12(18)17-5-4-7-10(14(19)20)8(15)6-9(16)11(7)17/h4-6,19-20H,1-3H3
InChI Key:
JCWLKDFAQKGEOP-UHFFFAOYSA-N
SMILES:
OB(c1c(F)cc(c2c1ccn2C(=O)OC(C)(C)C)F)O
Properties
Complexity:
404
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
297.098g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
297.065g/mol
Monoisotopic Mass:
297.098g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
71.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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