4-aminobenzoic acid

• ChemBase编号: 2103
• 分子式: C7H7NO2
• 平均质量: 137.13598
• 单一同位素质量: 137.04767847
• SMILES: Nc1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)N
• InChI: InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
• InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-aminobenzoic acid
• IUPAC传统名: sunbrella; 4-aminobenzoic acid
• 别名: 维生素 Bx; 维生素 H1; 4-氨基苯甲酸; para-Aminobenzoic acid; p-Aminobenzoic acid; Vitamin B_x; Bacterial vitamin H^1; 4-Aminobenzoic Acid; Vitamin Bx; Vitamin H1; 4-Aminobenzoic acid; PABA; 4-Aminobenzoic acid; p-AMINOBENZOIC ACID; H-4-Abz-OH; p-Aminobenzoic Acid; Bacterial Vitamin H1; p-Carboxyaniline; p-Carboxyphenylamine; Actipol; Amben; Pabacyd; Pabafilm; Trichochromogenic Factor; Vitamin H'

登记号

• CAS号: 150-13-0
• EC号: 205-753-0
• MDL号: MFCD00007894
• Beilstein号: 471605
• 默克索引号: 14423
• PubChem SID: 22435039; 24866888; 160965557; 24867830; 24891403; 46504695; 24845985
• PubChem CID: 978
• CHEBI ID: 30753
• CHEMBL: 542
• Chemspider ID: 953
• DrugBank ID: DB02362
• KEGG ID: D02456
• 美国药典/FDA物质标识码: TL2TJE8QTX
• 维基百科标题: 4-Aminobenzoic_acid

理论计算性质

JChem

• Acid pKa: 4.7698936
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.026663689
• LogD (pH = 7.4): -1.7997302
• Log P: 0.8019028
• 摩尔折射率: 38.0146 cm^3
• 极化性: 13.808248 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

ALOGPS 2.1

• Log P: 0.78
• LOG S: -1.49
• 溶解度: 4.41e+00 g/l

分子性质

理化性质

• 溶解度: 1 g/170 mL (25 °C); 1 g/90 mL (90 °C) in water; 6.11 mg/mL at 30 oC [YALKOWSKY,SH & HE,Y (2003)]; DMSO; Methanol
• 外观: Off-White Solid; White-grey crystals
• 熔点: 185-189 °C; 186 to 189 °C; 186-188 °C; 186-188°C; 186-189 °C; 187–189 °C; 187-189 °C(lit.); ca 187°C dec.
• 沸点: 340°C
• 密度: 1.374; 1.374 g/ml; 1.374 g/mL; 1.374 g/mL at 25 °C(lit.)
• 疏水性(logP): 0.83 [HANSCH,C ET AL. (1995)]

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C), Desiccate, Protect from light
• 保存注意事项: Air & Light Sensitive
• RTECS编号: DG1400000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 36/37/38; 36/37/38-43; R:36/37/38
• 安全公开号: 26-36; 26-37-60; S:20-25-26-37/39
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335; H315-H317-H319-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥99%; ≥98.0% (HPLC); ≥98.0% (HPLC/NT); ≥99%; ≥99% (alkalimetric); ≥99.0% (HPLC); 98%; 98.5-100.2%; 99%; 99.5-100.2% g/mL
• 级别: analytical standard; ReagentPlus®; SAJ first grade; SAJ special grade
• 包装: ampule of 1000 mg
• 燃烧残渣: ≤0.5% (as SO4)
• 有效期: (limited shelf life, expiry date on the label)
• 提纯方法: sublimation
• 线性分子式: H2NC6H4CO2H

详细说明

MP Biomedicals - 02102569

Free Acid
White crystalline powder
Purity: 99+%

MP Biomedicals - 02194619

Free Acid
Cell Culture Reagent
White crystalline powder
Purity: 99+%

DrugBank - DB02362

• Drug Groups: experimental
• Description: A member of the vitamin B complex. It used to be common in sunscreening agents until found to also be a sensitizer. The potassium salt is used therapeutically in fibrotic skin disorders. [PubChem]

Sigma Aldrich - A9878

包装
5, 25, 100 g in glass bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 429767

包装
1, 10 g in glass bottle

Sigma Aldrich - 100536

包装
1 kg in poly drum
50, 250 g in glass bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 06930

Other Notes
烟酸衍生物 (PABA) 的喷雾纸色谱法，用于测定叔吡啶化合物1

Toronto Research Chemicals - A591500

Widely distributed in nature as a B complex factor. Baker’s yeast contains 5 to 6 ppm, brewer’s yeast from 10 to 100 ppm.Occurs free and in ester form.

参考文献

• Robbins, M.L., et al.: J. Immunol., 64, 431 (1950)
• Roshick, C., et al.: J. Biol. Chem., 275, 38111 (1950)
• He, J., et al.: Chem. Biol., 10, 1225 (1950)
• Jiang, W., et al.: Science, 316, 1188 (1950)
• Zocher, G., et al.: J. Mol. Biol., 373, 65 (1950)