2-(diethylamino)ethyl 4-aminobenzoate

• ChemBase编号: 602
• 分子式: C13H20N2O2
• 平均质量: 236.3101
• 单一同位素质量: 236.15247789
• SMILES: O(CCN(CC)CC)C(=O)c1ccc(N)cc1
• Canonical SMILES: CCN(CCOC(=O)c1ccc(cc1)N)CC
• InChI: InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3
• InChIKey: MFDFERRIHVXMIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)ethyl 4-aminobenzoate
• IUPAC传统名: procaine
• 商标名: Allocaine; Chloroprocaine Hcl; Diethylaminoethyl P-Aminobenzoate; Duracaine; Duracillin A.S.; Gerovital; Gerovital H-3; Jenacain; Jenacaine; Neocaine; Nesacaine; Nissocaine; Norocaine; Novocain; Novocaine; P-Aminobenzoyldiethylaminoethanol; Penicillin G Procaine; Pfizerpen-As; Procain; Procaine Hcl; Procaine Hydrochloride; Procaine, Base; Scurocaine; Spinocaine; Vitamin H3; Anticort
• 别名: procaine HCl; Procaine; 4-Aminobenzoic acid 2-diethylaminoethyl ester; 2-(Diethylamino)ethyl-4-aminobenzoate; 4-Aminobenzoic acid 2-(diethylamino) ethyl ester; p-Aminobenzyoyldiethylaminoethanol; 2-Diethylaminoethyl p-aminobenzoate; Duracaine; Gerovital; Vitamin H3

登记号

• CAS号: 59-46-1
• EC号: 200-426-9
• MDL号: MFCD00007893
• PubChem SID: 160964065; 46507724
• PubChem CID: 4914

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3007611
• LogD (pH = 7.4): 0.31169838
• Log P: 1.8800572
• 摩尔折射率: 70.3 cm^3
• 极化性: 26.619965 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.1
• LOG S: -1.54
• 溶解度: 6.81e+00 g/l

分子性质

理化性质

• 溶解度: 9450 mg/L
• 熔点: 61 °C
• 疏水性(logP): 1.8

安全信息

• 保存条件: Room Temperature (15-30°C), Desiccate
• 保存注意事项: IRRITANT
• RTECS编号: DG2100000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: R:36/37/38
• 安全公开号: S:20-25-26-37/39
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%

详细说明

MP Biomedicals - 02190263

Free Base
Crystalline

DrugBank - DB00721

• Drug Groups: approved; investigational
• Description: A local anesthetic of the ester type that has a slow onset and a short duration of action. It is mainly used for infiltration anesthesia, peripheral nerve block, and spinal block. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1016). [PubChem]
• Indication: Used as a local anesthetic primarily in oral surgery
• Pharmacology: Procaine is an anesthetic agent indicated for production of local or regional anesthesia, particularly for oral surgery. Procaine (like cocaine) has the advantage of constricting blood vessels which reduces bleeding, unlike other local anesthetics like lidocaine. Procaine is an ester anesthetic. It is metabolized in the plasma by the enzyme pseudocholinesterase through hydrolysis into para-aminobenzoic acid (PABA), which is then excreted by the kidneys into the urine.
• Affected Organisms: Humans and other mammals
• Biotransformation: Hydrolysis by plasma esterases to PABA
• Half Life: 7.7 minutes
• Elimination: With normal kidney function, the drug is excreted rapidly by tubular excretion.
• References: Gentry CL, Lukas RJ: Local anesthetics noncompetitively inhibit function of four distinct nicotinic acetylcholine receptor subtypes. J Pharmacol Exp Ther. 2001 Dec;299(3):1038-48. [Pubmed]
• External Links: Wikipedia; Drugs.com

Apollo Scientific Ltd - OR4842

Base USP

参考文献

• Gentry CL, Lukas RJ: Local anesthetics noncompetitively inhibit function of four distinct nicotinic acetylcholine receptor subtypes. J Pharmacol Exp Ther. 2001 Dec;299(3):1038-48. Pubmed