2-amino-5-chlorobenzoic acid

• ChemBase编号: 67640
• 分子式: C7H6ClNO2
• 平均质量: 171.58104
• 单一同位素质量: 171.00870612
• SMILES: C(=O)(c1c(ccc(c1)Cl)N)O
• Canonical SMILES: Clc1ccc(c(c1)C(=O)O)N
• InChI: InChI=1S/C7H6ClNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)
• InChIKey: IFXKXCLVKQVVDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5-chlorobenzoic acid
• IUPAC传统名: 2-amino-5-chlorobenzoic acid
• 别名: 5-氯邻氨基苯甲酸; 2-氨基-5-氯苯甲酸; 2-Amino-5-chlorobenzoic acid; 5-Chloroanthranilic acid; 2-Amino-5-chlorobenzoic acid; 2-Amino-5-chlorobenzoic Acid; 2-Carboxy-4-chloroaniline; 5-Chloro-2-aminobenzoic Acid; NSC 404157; 5-Chloroanthranilic Acid

登记号

• CAS号: 635-21-2
• EC号: 211-230-8
• MDL号: MFCD00007838
• Beilstein号: 639027
• PubChem SID: 24890877; 24863538; 24846060; 162033375
• PubChem CID: 12476

理论计算性质

• Acid pKa: 4.568522
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0368923
• LogD (pH = 7.4): -0.73044896
• Log P: 2.0559475
• 摩尔折射率: 42.8194 cm^3
• 极化性: 15.732084 Å^3
• 极化表面积: 63.32 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

• 溶解度: DMSO; Methanol
• 外观: Off-White to Pale Grey Solid
• 熔点: 204-206 °C (dec.)(lit.); 210 - 212°C; 210-212(dec.)°C; 212-214°C (dec.); ca 208°C dec.
• 疏水性(logP): 2.048

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT; Irritant
• 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: false; 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: ≥90% (T); 90%; 95%; 95+%; 97%; 98%
• 级别: technical; technical grade
• 线性分子式: H2NC6H3(Cl)CO2H

详细说明

MP Biomedicals - 05207520

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 378046

包装
25 g in poly bottle

Sigma Aldrich - A45475

包装
1, 10 g in glass bottle

Toronto Research Chemicals - C364400

5-Chloroanthranilic Acid is a chlorinated derivative of anthranilic acid. 5-Chloroanthranilic Acid is a metabolite of the pesticide Chlordimeform. 5-Chloroanthranilic Acid is used in the preparation of disease-modifying antirheumatic drugs (DMARDs).

参考文献

• Kohno, Y. et al.: Bioorg. Med. Chem., 7, 1515 (1997)
• Du, X. et al.: Xuax. Xueb., 39, 367 (1997)