3-methyl-4-nitro-1-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 103479
• Molecular Formular: C10H8N4O5
• Molecular Mass: 264.19432
• Monoisotopic Mass: 264.04946938
• SMILES: CC1=NN(c2ccc(cc2)[N+](=O)[O-])C(=O)C1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)N1N=C(C(C1=O)[N+](=O)[O-])C
• InChI: InChI=1S/C10H8N4O5/c1-6-9(14(18)19)10(15)12(11-6)7-2-4-8(5-3-7)13(16)17/h2-5,9H,1H3
• InChIKey: OVFUUSPKWADLNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-nitro-1-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: picrolonic acid
• Synonyms: 3-Methyl-4-nitro-1-(p-nitrophenyl)-5-pyrazolone; 3-Methyl-4-nitro-1-(4-nitrophenyl)-2-pyrazolin-5-one; Picrolic acid; PICROLONIC ACID; 2,4-Dihydro-5-methyl-4-nitro-2-(4-nitrophenyl)-3H-pyrazol-3-one; Picrolonic acid; 3-Methyl-4-nitro-1-(4-nitrophenyl)-1H-pyrazol-5(4H)-one; 2,4-二氢-5-甲基-4-硝基-2-(对硝基苯)-3H-吡唑-3-酮; 3-甲基-4-硝基-1-(对硝基苯)-5-吡唑啉酮; 3-甲基-4-硝基-1-(对硝基苯基)-2-吡唑啉-5-酮; 4-硝基-3-甲基对硝基苯基-5-吡唑啉酮; 苦酮酸

Database IDs

• CAS Number: 550-74-3
• EC Number: 208-986-6
• MDL Number: MFCD00003133
• Beilstein Number: 36329; 623723
• Merck Index: 147412
• PubChem SID: 162091328
• PubChem CID: 68369

CALCULATED PROPERTIES

• Acid pKa: 4.0612316
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.14679323
• LogD (pH = 7.4): -1.6279186
• Log P: 1.298938
• Molar Refractivity: 60.4733 cm^3
• Polarizability: 22.90069 Å^3
• Polar Surface Area: 118.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 120°C dec.

Safety Information

• Storage Condition: 0°C
• RTECS: UQ9510000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• Risk Statements: 36/37/38-68; R:22
• Safety Statements: 26-36/37; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Hazard statements: H341-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%; 98+%
• Empirical Formula (Hill Notation): C10H8N4O5

DETAILS

MP Biomedicals - 02151888

Yellow crystals
Useful reagent for alkaloids, tryptophan, phenylalanine.

REFERENCES

• Reagent for the isolation of amines as crystalline π-complexes.
• Reagent for the estimation of Ca, Mg, Pb, Sr and Th.