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163979-48-4 | 3,5-Pyridinedicarboxylic acid, 4-(3-chlorophenyl)-1,4-dihydro-2,6-dimethyl-, 3-methyl 5-[(tetrahydro-2-furanyl)methyl] ester
CAS No: 163979-48-4 Catalog No: AG001UKU MDL No:
Product Description
Catalog Number:
AG001UKU
Chemical Name:
3,5-Pyridinedicarboxylic acid, 4-(3-chlorophenyl)-1,4-dihydro-2,6-dimethyl-, 3-methyl 5-[(tetrahydro-2-furanyl)methyl] ester
CAS Number:
163979-48-4
Molecular Formula:
C21H24ClNO5
Molecular Weight:
405.8720
IUPAC Name:
3-O-methyl 5-O-(oxolan-2-ylmethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
InChI:
InChI=1S/C21H24ClNO5/c1-12-17(20(24)26-3)19(14-6-4-7-15(22)10-14)18(13(2)23-12)21(25)28-11-16-8-5-9-27-16/h4,6-7,10,16,19,23H,5,8-9,11H2,1-3H3
InChI Key:
LQEWPGRSSVICNO-UHFFFAOYSA-N
SMILES:
COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)Cl)C(=O)OCC1CCCO1)C
Properties
Complexity:
686
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
405.134g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
405.875g/mol
Monoisotopic Mass:
405.134g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
73.9A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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