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147202-94-6 | 3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, 2-propyn-1-yl ester, 4-methylbenzenesulfonate (1:1)
CAS No: 147202-94-6 Catalog No: AG001EPK MDL No:
Product Description
Catalog Number:
AG001EPK
Chemical Name:
3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, 2-propyn-1-yl ester, 4-methylbenzenesulfonate (1:1)
CAS Number:
147202-94-6
Molecular Formula:
C17H21NO5S
Molecular Weight:
351.4173
IUPAC Name:
4-methylbenzenesulfonic acid;prop-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
InChI:
InChI=1S/C10H13NO2.C7H8O3S/c1-3-7-13-10(12)9-5-4-6-11(2)8-9;1-6-2-4-7(5-3-6)11(8,9)10/h1,5H,4,6-8H2,2H3;2-5H,1H3,(H,8,9,10)
InChI Key:
LYHWIOMAWPVTPI-UHFFFAOYSA-N
SMILES:
CN1CCC=C(C1)C(=O)OCC#C.Cc1ccc(cc1)S(=O)(=O)O
Properties
Complexity:
478
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
351.114g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
351.417g/mol
Monoisotopic Mass:
351.114g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
92.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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