4-Amino-1,5-Dimethyl-2-Phenyl-1,2-Dihydro-3H-Pyrazol-3-One
[CAS 198-37-8]

Identification

• Name: 4-Amino-1,5-Dimethyl-2-Phenyl-1,2-Dihydro-3H-Pyrazol-3-One
• Synonyms: 1,5-Dimethyl-2-phenyl-4-aminopyrazoline; 3-Pyrazolin-5-one, 4-amino-2,3-dimethyl-1-phenyl-; 4_Aminoantipyrine
• Molecular Formula: C₁₁H₁₃N₃O
• Molecular Weight: 203.24
• CAS Registry Number: 198-37-8
• SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N
• 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

Properties

• Density: 1.2±0.1g/cm³ (Cal.)
• Melting point: 108°C (Expl.)
• Boiling point: 309.0±45.0°C at 760 mmHg (Cal.)
• Flash point: 140.7±28.7°C (Cal.)
• Refractive index: 1.607 (Cal.)
• solubility: H2O: 0.1 g/mL, clear

Safety Data

• Safety Code: S26;S36/37;S60
• Risk Code: R22;R36/37/38
• Hazard Symbol: X
• Safety Description: WARNING: Irritates skin and eyes, harmful if swallowed

References

• (1): Soumen Kanti Manna and Shyamalava Mazumdar. Tuning the substrate specificity by engineering the active site of cytochrome P450cam: A rational approach, Dalton Trans., 2010, 39, 3115.