Chelidamic acid hydrate - CAS 138-60-3
Catalog: |
BB008818 |
Product Name: |
Chelidamic acid hydrate |
CAS: |
138-60-3 |
Synonyms: |
4-oxo-1H-pyridine-2,6-dicarboxylic acid |
IUPAC Name: | 4-oxo-1H-pyridine-2,6-dicarboxylic acid |
Description: | Chelidamic acid hydrate (CAS# 138-60-3) is considered as one of the most potent "conformationally restricted glutamate analogs" as an inhibitor of glutamate decarboxylase. |
Molecular Weight: | 183.12 (anhydrous basis) |
Molecular Formula: | C7H5NO5 · xH2O |
Canonical SMILES: | C1=C(NC(=CC1=O)C(=O)O)C(=O)O |
InChI: | InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13) |
InChI Key: | XTLJJHGQACAZMS-UHFFFAOYSA-N |
Boiling Point: | 428.3 °C at 760 mmHg |
Melting Point: | 263 °C |
Purity: | > 95.0 % (T) |
Density: | 1.726 g/cm3 |
Appearance: | White to yellow with a tan or brown powder |
Storage: | Store in a cool, dry place. Store in a tightly closed container. |
MDL: | MFCD00066478 |
LogP: | -0.22870 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
23125662 | 20121001 | Intra- and inter-molecular proton transfer in 2,6-diamino-pyridinium 4-hy-droxy-pyridin-1-ium-2,6-dicarboxyl-ate | Acta crystallographica. Section E, Structure reports online |
22935501 | 20120901 | Pseudopolymorphs of chelidamic acid and its dimethyl ester | Acta crystallographica. Section C, Crystal structure communications |
22412462 | 20120301 | μ-4,4'-Bipyridine-bis-[aqua-(4-hy-droxy-pyridine-2,6-dicarboxyl-ato)copper(II)] | Acta crystallographica. Section E, Structure reports online |
22183160 | 20120221 | Ruthenium(II)/(III) complexes of 4-hydroxy-pyridine-2,6-dicarboxylic acid with PPh3/AsPh3 as co-ligand: impact of oxidation state and co-ligands on anticancer activity in vitro | Dalton transactions (Cambridge, England : 2003) |
22223279 | 20120101 | Decaaquabis(μ3-4-hydroxypyridine-2,6-dicarboxylato)bis(4-hydroxypyridine-2,6-dicarboxylato)tetramanganese(II) 3.34-hydrate: a new three-dimensional open metal-organic framework based on a tetranuclear Mn(II) complex of chelidamic acid and undecameric stitching water clusters | Acta crystallographica. Section C, Crystal structure communications |
Complexity: | 320 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 183.01677226 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 3 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 183.01677226 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 104 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.4 |
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