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84946-11-2 | 3-Pyridinecarboxylic acid,1,2,5,6-tetrahydro-4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-, methyl ester,sodium salt (1:1)
CAS No: 84946-11-2 Catalog No: AG00530A MDL No:
Product Description
Catalog Number:
AG00530A
Chemical Name:
3-Pyridinecarboxylic acid,1,2,5,6-tetrahydro-4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-, methyl ester,sodium salt (1:1)
CAS Number:
84946-11-2
Molecular Formula:
C16H20NNaO4
Molecular Weight:
313.3241
IUPAC Name:
sodium;5-methoxycarbonyl-1-[2-(4-methoxyphenyl)ethyl]-3,6-dihydro-2H-pyridin-4-olate
InChI:
InChI=1S/C16H21NO4.Na/c1-20-13-5-3-12(4-6-13)7-9-17-10-8-15(18)14(11-17)16(19)21-2;/h3-6,18H,7-11H2,1-2H3;/q;+1/p-1
InChI Key:
CPZCCTFNMNIGLI-UHFFFAOYSA-M
SMILES:
COc1ccc(cc1)CCN1CCC(=C(C1)C(=O)OC)[O-].[Na+]
EC Number:
284-614-6
Properties
Complexity:
392
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
313.129g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
313.329g/mol
Monoisotopic Mass:
313.129g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
61.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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