1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 1242
• 分子式: C11H12N2O
• 平均质量: 188.22578
• 单一同位素质量: 188.09496301
• SMILES: O=c1n(n(c(c1)C)C)c1ccccc1
• Canonical SMILES: O=c1cc(n(n1c1ccccc1)C)C
• InChI: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
• InChIKey: VEQOALNAAJBPNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: antipyrine
• 商标名: Apirelina; Auralgan; Sedatin; Sedatine
• 别名: 2,3-二甲基-1-苯基-3-吡唑啉-5-酮; 非那宗; 安替比林; 安替比林; 2,3-Dimethyl-1-phenyl-3-pyrazolin-5-one; Antipyrine; 2-Methyl-2-propenoic Acid 9-Anthrylmethyl Ester; Methacrylic Acid 9-Anthrylmethyl Ester; 9-(Methacryloyloxymethyl)anthracene; 9-Anthracenylmethyl Methacrylate; 9-Anthrylmethyl Methacrylate; Phenazonum; Phenazone; Phenazon; Acetasol; Analgesine; Anodynin; Anodynine; Antipirin; Antipyrinum; Antipyrin; Azophen; Azophenum; Fenazona [inn-spanish]; Fenazon [czech]; Fenazone; Phenozone; Pyrazoline; Antipyrine

登记号

• CAS号: 60-80-0; 31645-35-9
• EC号: 200-486-6
• MDL号: MFCD00003146
• Beilstein号: 157775
• 默克索引号: 14716
• PubChem SID: 24846783; 160964702; 46505216; 24891029
• PubChem CID: 2206

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2189686
• LogD (pH = 7.4): 1.2189718
• Log P: 1.2189718
• 摩尔折射率: 56.4168 cm^3
• 极化性: 20.892574 Å^3
• 极化表面积: 23.55 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: 1.18
• LOG S: -0.6
• 溶解度: 4.74e+01 g/l

分子性质

理化性质

• 溶解度: 51.9 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; Acetone; Chloroform; Dichloromethane; Ethyl Acetate,; hot Ethanol
• 外观: Pale Yellow Solid
• 熔点: 109-111 °C(lit.); 111-113°C; 111-114°C; 139-140°C
• 疏水性(logP): 0.38 [HANSCH,C ET AL. (1995)]

安全信息

• 保存条件: -20°C Freezer
• RTECS编号: CD2450000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 1
• 危险公开号: 22; 22-36/37/38; R:22-36/37/38
• 安全公开号: 26-36; 26-36/37; S:25-26-36/37/39
• TSCA收录: 是
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301-H315-H319-H335; H302; H302-H315-H317-H319-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

药理学性质

• 作用靶点: Others

产品相关信息

• 纯度: 98%
• 级别: Ph Eur
• 成盐信息: Free Base
• 药典: testing & handling conforms to Pharmacopeia
• Empirical Formula (Hill Notation): C11H12N2O

详细说明

MP Biomedicals - 05201057

MP Biomedicals Rare Chemical collection

DrugBank - DB01435

• Drug Groups: approved
• Description: An analgesic and antipyretic that has been given by mouth and as ear drops. Antipyrine is often used in testing the effects of other drugs or diseases on drug-metabolizing enzymes in the liver. (From Martindale, The Extra Pharmacopoeia, 30th ed, p29)
• Indication: Antipyrine is an analgesic often used to test effects of other drugs on liver enzymes..
• Pharmacology: Antipyrine is an analgesic and antipyretic that has been given by mouth and as ear drops. Antipyrine is often used in testing the effects of other drugs or diseases on drug-metabolizing enzymes in the liver. (From Martindale, The Extra Pharmacopoeia, 30th ed, p29)
• Affected Organisms: Humans and other mammals
• External Links: Wikipedia; PDRhealth

Sigma Aldrich - A5882

Application
用于测定硼、1脲、2瓜氨酸2和硝酸根的显色剂。3
包装
25, 100, 500 g in poly bottle

Toronto Research Chemicals - A685000

A fluorescent copolymer as optic fiber sensor for determination of Tetracycline.

参考文献

• Zhao, et al.: Macromolecules, 23, 18, 4083 (1990)
• Lee, S., et al.: Langmuir, 16, 2220 (1990)