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126706-35-2 | 2,4,4-Pyrrolidinetricarboxylic acid, 5-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-
CAS No: 126706-35-2 Catalog No: AG000T4G MDL No:
Product Description
Catalog Number:
AG000T4G
Chemical Name:
2,4,4-Pyrrolidinetricarboxylic acid, 5-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-
CAS Number:
126706-35-2
Molecular Formula:
C14H16N2O8
Molecular Weight:
340.2854
IUPAC Name:
5-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]pyrrolidine-2,4,4-tricarboxylic acid
InChI:
InChI=1S/C14H16N2O8/c1-5-9(18)8(6(4-17)3-15-5)10-14(12(21)22,13(23)24)2-7(16-10)11(19)20/h3,7,10,16-18H,2,4H2,1H3,(H,19,20)(H,21,22)(H,23,24)
InChI Key:
BZXXHPRNZPEDLQ-UHFFFAOYSA-N
SMILES:
OCc1cnc(c(c1C1NC(CC1(C(=O)O)C(=O)O)C(=O)O)O)C
Properties
Complexity:
525
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
340.091g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
340.288g/mol
Monoisotopic Mass:
340.091g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
177A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
-4
Literature
| Title | Journal |
|---|---|
| CEC enantioseparations on chiral monolithic columns: a study of the stereoselective degradation of (R/S)-dichlorprop [2-(2,4-dichlorophenoxy)propionic acid] in soil. | Electrophoresis 20070801 |
| Determination of phenoxyacid herbicides and their phenolic metabolites in surface and drinking water. | Rapid communications in mass spectrometry : RCM 20020101 |
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