基本情報
- CAS
207671-42-9- 標準SMILES
O.O=C(O)c1ccnc(C(=O)O)c1- InChIKey
PLNFTNOXJDBMSM-UHFFFAOYSA-N- 分子式
- C7H7NO5
- 平均分子量
- 185.13 g/mol
- 単同位体質量
- 185.03242232
名称と識別子
- 優先名称
- 2,4-Pyridinedicarboxylic acid monohydrate
- IUPAC
- pyridine-2,4-dicarboxylic acid;hydrate
- 現地名
- 2,4-ピリジンジカルボン酸一水和物
- 英語名
- PYRIDINE-2,4-DICARBOXYLIC ACID MONOHYDRATE
- 分子式
- C7H5NO4.H2O
- 分子量
- 185.13
名称と別名
名称をさらに表示
データベース識別子
- CAS
207671-42-9- PubChem CID
- 16219881
- DTXSID
DTXSID70585258- EC Number
- 629-130-1
物性
構造計算による物性
- 極性表面積
- 88.5 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 6
- 回転可能結合数
- 2
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 204
物理化学的性質
- 融点
- 246 · 246-248 °C (dec.)(lit.)
- 貯蔵温度
- -20 °C · Store at -20°C
- 溶解性
- 1.4 mg/ml; · DMSO: 1.4 mg/ml; PBS (pH 7.2): 0.2 mg/ml
- 外見
- A crystalline solid
- BRN
- 131631 · 131631
- 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
- InChIKey
- PLNFTNOXJDBMSM-UHFFFAOYSA-N
- SMILES
- [H]O[H].OC(=O)c1ccnc(c1)C(O)=O
安全と法規制
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
安全データ
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
説明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. As a 2-OG mimic, it blocks the activity of 2-OG oxygenases, which include certain lysine demethylases and a variety of hydroxylases (e.g., prolyl, collagen, lysyl). 2,4-PDCA inhibits several Jumonji domain-containing lysine demethylases when used at low micromolar concentrations. Through its effects on hydroxylases, including prolyl hydroxlase 1 (IC50 = 1.5 μM), 2,4-PDCA modulates hypoxia-inducible factor turnover, collagen synthesis, and plant cell wall formation. It can inhibit zinc-dependent enzymes, like metallo-β-lactamase. 2,4-PDCA also affects and is translocated by organic anion transporters.
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