2,4-Pyridinedicarboxylic acid monohydrate - CAS 207671-42-9
Catalog: |
BB016268 |
Product Name: |
2,4-Pyridinedicarboxylic acid monohydrate |
CAS: |
207671-42-9 |
Synonyms: |
pyridine-2,4-dicarboxylic acid;hydrate |
IUPAC Name: | pyridine-2,4-dicarboxylic acid;hydrate |
Description: | 2,4-Pyridinedicarboxylic acid (2,4-PDCA) is a compound that structurally mimics 2-oxoglutarate (2-OG, also known as α-ketoglutarate) and chelates zinc, thus affecting a range of enzymes. |
Molecular Weight: | 185.13 |
Molecular Formula: | C7H5NO4 · H2O |
Canonical SMILES: | C1=CN=C(C=C1C(=O)O)C(=O)O.O |
InChI: | InChI=1S/C7H5NO4.H2O/c9-6(10)4-1-2-8-5(3-4)7(11)12;/h1-3H,(H,9,10)(H,11,12);1H2 |
InChI Key: | PLNFTNOXJDBMSM-UHFFFAOYSA-N |
Boiling Point: | 668.9 °C at 760 mmHg |
Purity: | ≥ 98 % |
Appearance: | Crystalline solid |
MDL: | MFCD00149413 |
LogP: | 0.41370 |
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 |
Publication Number | Title | Priority Date |
US-2017057955-A1 | Pyridopyrimidinone Compounds for Modulating the Catalytic Activity of Histone Lysine Demethylases (KDMs) | 20150826 |
WO-2017034377-A1 | Pyridopyrimidinone compounds for modulating the catalytic activity of histone lysine demethylases (kdms) | 20150826 |
AU-2015340215-A1 | Novel pyridopyrimidinone compounds for modulating the catalytic activity of histone lysine demethylases (KDMs) | 20141029 |
AU-2015340215-B2 | Novel pyridopyrimidinone compounds for modulating the catalytic activity of histone lysine demethylases (KDMs) | 20141029 |
CA-2962917-A1 | Novel pyridopyrimidinone compounds for modulating the catalytic activity of histone lysine demethylases (kdms) | 20141029 |
Complexity: | 204 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 185.03242232 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 3 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 185.03242232 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 88.5 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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Pyridines
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