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201940-08-1 | 2H-Isoindole-2-carboxylic acid, 5-bromo-1,3-dihydro-, 1,1-dimethylethyl ester
CAS No: 201940-08-1 Catalog No: AG0027WW MDL No:MFCD09953049
Product Description
Catalog Number:
AG0027WW
Chemical Name:
2H-Isoindole-2-carboxylic acid, 5-bromo-1,3-dihydro-, 1,1-dimethylethyl ester
CAS Number:
201940-08-1
Molecular Formula:
C13H16BrNO2
Molecular Weight:
298.1756
MDL Number:
MFCD09953049
IUPAC Name:
tert-butyl 5-bromo-1,3-dihydroisoindole-2-carboxylate
InChI:
InChI=1S/C13H16BrNO2/c1-13(2,3)17-12(16)15-7-9-4-5-11(14)6-10(9)8-15/h4-6H,7-8H2,1-3H3
InChI Key:
GOKHEUCWNVPUSC-UHFFFAOYSA-N
SMILES:
Brc1ccc2c(c1)CN(C2)C(=O)OC(C)(C)C
Properties
Complexity:
300
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
297.036g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
298.18g/mol
Monoisotopic Mass:
297.036g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
29.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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