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

• ChemBase ID: 1242
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: antipyrine
• Brand Name: Apirelina; Auralgan; Sedatin; Sedatine
• Synonyms: 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; 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

Database IDs

• CAS Number: 60-80-0; 31645-35-9
• EC Number: 200-486-6
• MDL Number: MFCD00003146
• Beilstein Number: 157775
• Merck Index: 14716
• PubChem SID: 24846783; 24891029; 160964702; 46505216
• PubChem CID: 2206

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2189686
• LogD (pH = 7.4): 1.2189718
• Log P: 1.2189718
• Molar Refractivity: 56.4168 cm^3
• Polarizability: 20.892574 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.18
• LOG S: -0.6
• Solubility (Water): 4.74e+01 g/l

PROPERTIES

Physical Property

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

Safety Information

• Storage Condition: -20°C Freezer
• RTECS: CD2450000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22; 22-36/37/38; R:22-36/37/38
• Safety Statements: 26-36; 26-36/37; S:25-26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302; H302-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Pharmacology Properties

• Target: Others

Product Information

• Purity: 98%
• Grade: Ph Eur
• Salt Data: Free Base
• Pharmacopeia: testing & handling conforms to Pharmacopeia
• Empirical Formula (Hill Notation): C11H12N2O

DETAILS

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
Chromogenic reagent for determination of bromate,1 urea,2 citrulline2 and nitrate.3
Packaging
25, 100, 500 g in poly bottle

Toronto Research Chemicals - A685000

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

REFERENCES

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