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Home > Bromides > 1624261-44-4
1624261-44-4 | Pyridine, 4-bromo-1,2,3,6-tetrahydro-1-methyl-, compd. with 4-methylbenzenesulfonate (1:1)
CAS No: 1624261-44-4 Catalog No: AG001T4Q MDL No:
Product Description
Catalog Number:
AG001T4Q
Chemical Name:
Pyridine, 4-bromo-1,2,3,6-tetrahydro-1-methyl-, compd. with 4-methylbenzenesulfonate (1:1)
CAS Number:
1624261-44-4
Molecular Formula:
C13H18BrNO3S
Molecular Weight:
348.2559
IUPAC Name:
4-bromo-1-methyl-3,6-dihydro-2H-pyridine;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C7H8O3S.C6H10BrN/c1-6-2-4-7(5-3-6)11(8,9)10;1-8-4-2-6(7)3-5-8/h2-5H,1H3,(H,8,9,10);2H,3-5H2,1H3
InChI Key:
IYWKXPFYZFJEAP-UHFFFAOYSA-N
SMILES:
CN1CCC(=CC1)Br.Cc1ccc(cc1)S(=O)(=O)O
Properties
Complexity:
315
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
347.019g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
348.255g/mol
Monoisotopic Mass:
347.019g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
66A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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