4-oxo-1,4-dihydropyridine-2,6-dicarboxylic acid hydrate

• ChemBase编号: 134137
• 分子式: C7H7NO6
• 平均质量: 201.13358
• 单一同位素质量: 201.02733695
• SMILES: c1c(=O)cc([nH]c1C(=O)O)C(=O)O.O
• Canonical SMILES: OC(=O)c1[nH]c(cc(=O)c1)C(=O)O.O
• InChI: InChI=1S/C7H5NO5.H2O/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);1H2
• InChIKey: SNGPHFVJWBKEDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-1,4-dihydropyridine-2,6-dicarboxylic acid hydrate
• IUPAC传统名: 4-oxo-1H-pyridine-2,6-dicarboxylic acid hydrate
• 别名: 4-氧代-1,4-二氢-2,6-吡啶二甲酸 水合物; 4-羟基吡啶-2,6-二羧酸; 白屈氨酸 水合物; Chelidamic acid hydrate; 4-Oxo-1,4-dihydropyridine-2,6-dicarboxylic acid hydrate; 1,4-Dihydro-4-oxo-2,6-pyridinedicarboxylic acid hydrate; 4-Hydroxypyridine-2,6-dicarboxylic acid

登记号

• CAS号: 199926-39-1; 138-60-3
• EC号: 205-335-8
• MDL号: MFCD03818117
• Beilstein号: 476229
• PubChem SID: 24278338; 24853463; 162228414
• PubChem CID: 12302905

理论计算性质

• Acid pKa: 2.478858
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.613265
• LogD (pH = 7.4): -7.4071436
• Log P: -0.47099534
• 摩尔折射率: 42.227 cm^3
• 极化性: 14.934586 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: brown powder
• 熔点: 267 °C (dec.)(lit.)

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥95%; ≥97.0% (dried material, T); 95+%
• 杂质: ~1 mol/mol water
• Empirical Formula (Hill Notation): C7H5NO5 · xH2O

详细说明

Sigma Aldrich - C8011

Biochem/physiol Actions
Among the most potent of the tested "conformationally restricted glutamate analogs" as an inhibitor of glutamate decarboxylase.1
包装
5, 25, 100 g in poly bottle

Sigma Aldrich - 22490

Biochem/physiol Actions
Among the most potent of the tested "conformationally restricted glutamate analogs" as an inhibitor of glutamate decarboxylase.1
包装
25 g in glass bottle