4-acetamidobenzoic acid

• ChemBase编号: 4073
• 分子式: C9H9NO3
• 平均质量: 179.17266
• 单一同位素质量: 179.05824315
• SMILES: CC(=O)Nc1ccc(cc1)C(=O)O
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
• InChIKey: QCXJEYYXVJIFCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-acetamidobenzoic acid
• IUPAC传统名: 4-acetamidobenzoic acid
• 别名: 对乙酰氨基苯甲酸; 4-乙酰氨基苯甲酸; 4-Acetamidobenzoic acid; N-Acetyl-PABA; p-Acetamidobenzoic acidp-Acetaminobenzoic acid; p-Acetoaminobenzoic acid; Acedoben; NSC 4002; p-(Acetoamino)benzoic Acid; p-(Acetylamino)benzoic Acid; p-ACETAMINOBENZOIC ACID; Para acetamido benzoic acid; Acedoben; p-Acetamidobenzoic acid; 4-Carboxyacetanilide; PAAB; 4-Acetamidobenzoic acid; N-Acetyl-PABA; p-Acetaminobenzoic acid; p-Acetoaminobenzoic acid; 4'-Carboxyacetanilide; 4-Acetylaminobenzoic acid; p-Acetylaminobenzoic acid; Acedoben [INN-Spanish]; Acedobene [INN-French]; Acedobenum [INN-Latin]; 4-(Acetylamino)benzoic acid; N-Acetyl-p-aminobenzoic acid; PAcBA; 4-acetamidobenzoic acid

登记号

• CAS号: 556-08-1
• EC号: 209-114-7
• MDL号: MFCD00002534
• Beilstein号: 390602
• PubChem SID: 46507151; 160967507; 24844993; 24848102
• PubChem CID: 19266
• CHEMBL: 112687
• Chemspider ID: 18177
• DrugBank ID: DB04500
• 维基百科标题: Acedoben

理论计算性质

JChem

• Acid pKa: 4.161065
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4870615
• LogD (pH = 7.4): -2.1910276
• Log P: 0.8685391
• 摩尔折射率: 48.1772 cm^3
• 极化性: 17.573618 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.14
• LOG S: -2.12
• 溶解度: 1.36e+00 g/l

分子性质

理化性质

• 熔点: 255-262(dec.)°C; 259-262 °C (dec.); 259-262 °C (dec.)(lit.); ca 261°C dec.
• 疏水性(logP): 1.31 [HANSCH,C ET AL. (1995)]

安全信息

• 保存注意事项: 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; R:36/37/38
• 安全公开号: 26-37; S:20-25-26-37/39
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0% (T); 95+%; 98%
• 级别: purum
• 线性分子式: CH3CONHC6H4CO2H

详细说明

MP Biomedicals - 05207587

MP Biomedicals Rare Chemical collection

DrugBank - DB04500

Drug information: experimental

Sigma Aldrich - 133337

包装
25 g in poly bottle

Toronto Research Chemicals - A130500

Acedoben is the acetylated derivative of p-aminobenzoic acid (PABA). Acedoben is a metabolite of the anesthetic Benzocaine (B202970).

参考文献

• Song, D.-J. et al.: Biopharm. Drug Dispos., 20, 263 (1999)
• Hayton, W.L. et al.: Aquat. Toxicol., 36, 99 (1999)