ethyl 4-aminobenzoate

• ChemBase编号: 957
• 分子式: C9H11NO2
• 平均质量: 165.18914
• 单一同位素质量: 165.0789786
• SMILES: O(C(=O)c1ccc(N)cc1)CC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N
• InChI: InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3
• InChIKey: BLFLLBZGZJTVJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-aminobenzoate
• IUPAC传统名: benzocaine
• 商标名: Aethoform; Amben Ethyl Ester; Americaine; Anaesthan-Syngala; Anaesthesin; Anaesthin; Anestezin; Anesthesin; Anesthesine; Anesthone; Baby Anbesol; Dermoplast; Ethoform; Hurricaine; Identhesin; Keloform; Norcain; Norcaine; Ora-Jel; Orthesin; Parathesin; Parathesine; Solu H; Topcaine; Anbesol, Cepacol, Lanacane
• 别名: 4-氨基苯甲酸乙酯; 对氨基苯甲酸乙酯; 苯佐卡因; 苯佐卡因; 苯佐卡因 溶液; 4-氨基苯甲酸乙酯; Ethyl Aminobenzoate; Ethylester Kyseliny P-Aminobenzoove; Ethyl P-Aminophenylcarboxylate; Ethyl P-Aminobenzoate; P-Aminobenzoic Acid, Ethyl Ester; P-Carbethoxyaniline; P-Ethoxycarboxylic Aniline; Benzocaine; Benzocaine; ethyl 4-aminobenzoate; Benzocainum; p-Aminobenzoic Acid Ethyl Ester; (p-(Ethoxycarbonyl)phenylamine; 4-(Ethoxycarbonyl)aniline; 4-(Ethoxycarbonyl)phenylamine; 4-Carbethoxyaniline; Aethoform; Amben Ethyl Ester; Americaine; Anaesthan-syngala; Benzocaine(See B197952 for Labelled); H-4-Abz-OEt; Ethyl 4-aminobenzoate; Benzocaine solution; 4-Aminobenzoic acid ethyl ester; Benzocaine; ETHYL p-AMINOBENZOATE; Ethyl 4-aminobenzoate

登记号

• CAS号: 94-09-7
• EC号: 200-659-6; 202-303-5
• MDL号: MFCD00007892
• Beilstein号: 638434
• 默克索引号: 141086
• PubChem SID: 24845986; 24894416; 46508891; 24847117; 24891975; 160964420
• PubChem CID: 2337
• CHEBI ID: 116735
• ATC码: N01BA05; QN01AX92; C05AD03; R02AD01; D04AB04
• CHEMBL: 278172
• Chemspider ID: 13854242
• DrugBank ID: DB01086
• KEGG ID: D00552
• 美国药典/FDA物质标识码: U3RSY48JW5
• 维基百科标题: Benzocaine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5037898
• LogD (pH = 7.4): 1.5045946
• Log P: 1.5046048
• 摩尔折射率: 47.5323 cm^3
• 极化性: 17.72883 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.2
• LOG S: -1.76
• 溶解度: 2.85e+00 g/l

分子性质

理化性质

• 溶解度: 1310 mg/L; Chloroform; Methanol
• 外观: White Solid
• 熔点: 84-86°C; 88-90 °C; 88-90 °C(lit.); 88-90°C; 88-92°C
• 沸点: 310°C
• 闪点: >110°C(230°F); 11 °C; 51.8 °F
• 疏水性(logP): 1.6

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• RTECS编号: DG2450000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有毒(Toxic) (T); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1230
• 德国WGK号: 1; 2
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 11-23/24/25-39/23/24/25; 36-43
• 安全公开号: 24-26-37; 7-16-36/37-45
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS06; GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H225-H301-H311-H331-H370; H319-H317
• GHS警示性声明: P210-P260-P280-P301 + P310-P311; P261-P280-P305+P351+P338-P302+P352-P321-P501A
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US); Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 1230 3/PG 2
• 保存温度: 2-8°C; room temp

药理学性质

• 作用靶点: Others
• 给药途径: Topical
• 妊娠期药物分类: C (US)

产品相关信息

• 纯度: ≥98%; ≥99.0%; ≥99.0% (HPLC); 98%
• 浓度: 1.0 mg/mL±5% in methanol
• 级别: certified reference material; drug standard; Ph Eur; purum; SAJ first grade
• 成盐信息: Free Base
• 包装: pkg of 1 g
• 干燥失重: ≤0.5% loss on drying, 20 °C (HV)
• 药典: testing & handling conforms to Pharmacopeia
• Pharmacopeia Traceability: traceable to USP 1054000
• 线性分子式: H2NC6H4CO2C2H5
• Empirical Formula (Hill Notation): C9H11NO2

详细说明

MP Biomedicals - 02157967

Crystalline

DrugBank - DB01086

• Drug Groups: approved
• Description: A surface anesthetic that acts by preventing transmission of impulses along nerve fibers and at nerve endings. [PubChem]
• Indication: For general use as a lubricant and topical anesthetic on esophagus, larynx, mouth, nasal cavity, rectum, respiratory tract or trachea, urinary tract, vagina. It is also used to suppress gag reflex.
• Pharmacology: Benzocaine is a local anesthetic commonly used as a topical pain reliever. It is the active ingredient in many over-the-counter analgesic ointments. It is also indicated for general use as a lubricant and topical anesthetic on intratracheal catheters and pharyngeal and nasal airways to obtund the pharyngeal and tracheal reflexes; on nasogastric and endoscopic tubes; urinary catheters; laryngoscopes; proctoscopes; sigmoidoscopes and vaginal specula.
• Toxicity: LD₅₀=3040 mg/kg (rat, oral)
• Affected Organisms: Humans and other mammals
• External Links: Wikipedia; RxList; Drugs.com

Sigma Aldrich - PHR1158

General description
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34.
Other Notes
Values of analytes vary lot to lot.

Sigma Aldrich - 112909

包装
100, 500 g in poly bottle
5 g in glass bottle

Toronto Research Chemicals - B202970

Benzocaine is used as an anesthetic (local).

参考文献

• Kholod, Y., et al.: Environ. Sci. Technol., 43, 9208 (2009)
• Fliri, A., et al.: J. Med. Chem., 52, 8038 (2009)
• Perez-Garrido, Alfonso; Helguera, A., et al.: J. Pharm. Sci., 98, 4557 (2009)
• Onoue, S., et al.: J. Pharm. Sci., 98, 3647 (2009)