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126947-69-1 | 3-Pyridinecarboxylic acid, 5-bromo-, tricyclo[3.3.1.13,7]dec-1-yl ester
CAS No: 126947-69-1 Catalog No: AG000WGF MDL No:
Product Description
Catalog Number:
AG000WGF
Chemical Name:
3-Pyridinecarboxylic acid, 5-bromo-, tricyclo[3.3.1.13,7]dec-1-yl ester
CAS Number:
126947-69-1
Molecular Formula:
C16H18BrNO2
Molecular Weight:
336.2236
IUPAC Name:
1-adamantyl 5-bromopyridine-3-carboxylate
InChI:
InChI=1S/C16H18BrNO2/c17-14-4-13(8-18-9-14)15(19)20-16-5-10-1-11(6-16)3-12(2-10)7-16/h4,8-12H,1-3,5-7H2
InChI Key:
MWKLRJJNUUZQOJ-UHFFFAOYSA-N
SMILES:
Brc1cncc(c1)C(=O)OC12CC3CC(C2)CC(C1)C3
Properties
Complexity:
370
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
335.052g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
336.229g/mol
Monoisotopic Mass:
335.052g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
39.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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