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

• ChemBase ID: 77206
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1(c2ccccc2)c(=O)c(c(n1C)C)N
• Canonical SMILES: Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
• InChIKey: RLFWWDJHLFCNIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: aminoantipyrine
• Synonyms: 4-Amino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one; 4-Aminophenazone; 4-Aminoantipyrine; 4-amino-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one; 4-Amino-1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one; 4-Aminoantipyrine; (2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)amine; 1,2-Dihydro-1,5-dimethyl-2-phenyl-4-amino-3H-pyrazol-3-one; minoazophene; Metapirazone; NSC 60242; 4-Aminophenazone; Ampyrone; 4-Aminoantipyrine; solvapyrin A; aminoazophenA; aminoantipyrenA; metapyrazone; Ampyrone; 4-氨基-2,3-二甲基-1-苯基-3-吡唑啉-5-酮; 氨基安替比林; 4-氨基安替比林

Database IDs

• CAS Number: 83-07-8
• EC Number: 201-452-3
• MDL Number: MFCD00003145
• Beilstein Number: 181635
• Merck Index: 14591
• PubChem SID: 24890855; 24860300; 162042079; 24845973
• PubChem CID: 2151
• CHEBI ID: 59026
• CHEMBL: 1165011
• Chemspider ID: 2066
• Unique Ingredient Identifier: 0M0B7474RA
• Wikipedia Title: Ampyrone

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33496395
• LogD (pH = 7.4): 0.33496654
• Log P: 0.33496657
• Molar Refractivity: 60.0417 cm^3
• Polarizability: 22.0289 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; H2O: soluble0.1 g/mL, clear; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 103-105°C; 105-109°C; 105-110 °C; 105-110 °C(lit.); 106-110°C; 107-109 °C; 108-110 °C; 108-110°C
• Boiling Point: 309°C @760mmHg
• Flash Point: 140.7°C
• Density: 1.207g/cm^3

Safety Information

• Storage Condition: Refrigerator; Room Temperature (15-30°C)
• Storage Warning: Harmful/Hygroscopic/Light Sensitive
• RTECS: CD2480000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; R:22
• Safety Statements: 26-36; 26-36/37-60; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (NT); ≥98.0%; ≥98.0% (NT); ≥99%; ≥99.0% g/mL; 97%; 98%
• Grade: JIS special grade; puriss. p.a.; Reag. Ph. Eur.; reagent grade; technical
• Ignition Residue: ≤0.1%
• Loss on Drying: ≤0.5% loss on drying
• Quality Level: PREMIUM
• Quality: for spectrophotometric det. of H2O2 and phenols
• Empirical Formula (Hill Notation): C11H13N3O

DETAILS

MP Biomedicals - 05215429

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02150343

Crystalline
Reagent for determination of chlorinated phenols, phenylglycosidase, and glucose in the presence of phenol and peroxidase.

Sigma Aldrich - A39300

Application
Reagent used in the colorimetric determination of phenols1 and the synthesis of transition metal2 and lanthanide ligands.3
Packaging
500 g in glass bottle

Sigma Aldrich - 06800

Other Notes
Reagent for the determination of H2O21

Sigma Aldrich - A4382

Application
在苯酚和过氧化物酶存在的情况下测定葡萄糖的试剂。
包装
10, 25, 50 g in poly bottle
100 g in glass bottle
250 g in poly bottle

Toronto Research Chemicals - A621000

A metabolite of aminopyrine, having both analgesic and anti-inflammatory properties.

REFERENCES

• Bauminger, B.B., J. Clin. Path. , 27 : 1015, (1974).
• Alhadeff, E., et al.: App. Biochem. Biotechnol., 146, 129 (2008)
• Zhou, Z., et al.: J. Agric. Food Chem., 57, 8722 (2008)
• Hollender, J., et al.: Environ. Sci. Technol., 43, 7862 (2008)