2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid hydrate

• ChemBase编号: 88486
• 分子式: C5H6N2O5
• 平均质量: 174.11154
• 单一同位素质量: 174.0276713
• SMILES: [nH]1c(=O)[nH]c(cc1=O)C(=O)O.O
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)O.O
• InChI: InChI=1S/C5H4N2O4.H2O/c8-3-1-2(4(9)10)6-5(11)7-3;/h1H,(H,9,10)(H2,6,7,8,11);1H2
• InChIKey: YXUZGLGRBBHYFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid hydrate
• IUPAC传统名: orotic acid hydrate
• 别名: 2,6-二氧代-1,2,3,6-四氢-4-嘧啶甲酸; 乳清酸 一水合物; 乳清酸水合物; 2,6-Dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid; Orotic acid monohydrate; 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid hydrate; 1,2,3,6-Tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic Acid Monohydrate; Orotic Acid Monohydrate; 1,2,3,6-Tetrahydro-2,6-dioxopyrimidine-4-carboxylic acid hydrate; Uracil-4-carboxylic acid hydrate; Orotic acid hydrate; Orotic acid monohydrate; 4-Carboxy-2,6-dioxo-1,2,3,6-tetrahydropyrimidine monohydrate; 2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid monohydrate

登记号

• CAS号: 50887-69-9
• EC号: 200-619-8
• MDL号: MFCD00149398; MFCD00006027
• Beilstein号: 383901; 7604036
• 默克索引号: 146876
• PubChem SID: 24898059; 162075432; 24886835
• PubChem CID: 16218504

理论计算性质

• Acid pKa: 2.827267
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.8447902
• LogD (pH = 7.4): -4.7215567
• Log P: -1.2276645
• 摩尔折射率: 33.2746 cm^3
• 极化性: 12.221098 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: >300 °C(lit.); >300°C; 334°C

安全信息

• 保存注意事项: Harmful
• 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; 26-37
• TSCA收录: 是
• 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; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥97.0% (T); 97%; 98%
• 级别: purum
• 成盐信息: H2O
• 燃烧残渣: ≤0.05%
• Empirical Formula (Hill Notation): C5H4N2O4 · H2O
• 分类: Genuine Natural Compounds

详细说明

Sigma Aldrich - O8402

包装
25, 100 g in poly bottle

Toronto Research Chemicals - O691500

Orotic Acid is used in the preparation of therapeutic agents for chronic obstructive pulmonary disease (COPD) treatment.