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1318104-12-9 | 1H-Indole-1-carboxylic acid, 4-bromo-3-hydroxy-, 1,1-dimethylethyl ester
CAS No: 1318104-12-9 Catalog No: AG000ZR8 MDL No:
Product Description
Catalog Number:
AG000ZR8
Chemical Name:
1H-Indole-1-carboxylic acid, 4-bromo-3-hydroxy-, 1,1-dimethylethyl ester
CAS Number:
1318104-12-9
Molecular Formula:
C13H14BrNO3
Molecular Weight:
312.1592
IUPAC Name:
tert-butyl 4-bromo-3-hydroxyindole-1-carboxylate
InChI:
InChI=1S/C13H14BrNO3/c1-13(2,3)18-12(17)15-7-10(16)11-8(14)5-4-6-9(11)15/h4-7,16H,1-3H3
InChI Key:
IBBJRLZPPZLTHY-UHFFFAOYSA-N
SMILES:
O=C(n1cc(c2c1cccc2Br)O)OC(C)(C)C
Properties
Complexity:
329
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
311.016g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
312.163g/mol
Monoisotopic Mass:
311.016g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
51.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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