Product Name

  • Name

    PICROLONIC ACID

  • EINECS 208-986-6
  • CAS No. 550-74-3
  • Density 1.65 g/cm3
  • Solubility 9000 mg/L at 17 °C in water
  • Melting Point 119 °C
  • Formula C10H8N4O5
  • Boiling Point 548.8 °C at 760 mmHg
  • Molecular Weight 264.197
  • Flash Point 285.7 °C
  • Transport Information
  • Appearance beige to ochre-yellow powder
  • Safety 37/39-26-36
  • Risk Codes 68-36/37/38-22
  • Molecular Structure Molecular Structure of 550-74-3 (PICROLONIC ACID)
  • Hazard Symbols HarmfulXn,IrritantXi
  • Synonyms Picrolonicacid (6CI,7CI,8CI);NSC 5049;Picrolonic acid;3-Methyl-4-nitro-1-(p-nitrophenyl)-2-pyrazolin-5-one;2-Pyrazolin-5-one, 3-methyl-4-nitro-1-(p-nitrophenyl)-;3-Methyl-4-nitro-1-p-nitrophenyl-5-pyrazolone;
  • PSA 124.31000
  • LogP 1.50960

Synthetic route

{(C6H5C6H5)2Cr}(1+)*OC6H5(1-)={(C6H5C6H5)2Cr}OC6H5
33409-77-7

{(C6H5C6H5)2Cr}(1+)*OC6H5(1-)={(C6H5C6H5)2Cr}OC6H5

picrolonic acid
550-74-3

picrolonic acid

{(C6H5C6H5)2Cr}(1+)*C10H7N4O5(1-)={(C6H5C6H5)2Cr}C10H7N4O5

{(C6H5C6H5)2Cr}(1+)*C10H7N4O5(1-)={(C6H5C6H5)2Cr}C10H7N4O5

Conditions
ConditionsYield
70%
70%
methyl thioisocyanate
556-61-6

methyl thioisocyanate

picrolonic acid
550-74-3

picrolonic acid

2-(5-i.propil-4-imidazolilmetiltio)etilamina dibromidrato

2-(5-i.propil-4-imidazolilmetiltio)etilamina dibromidrato

N-metil-N'-<2-(5-i.propil-4-imidazolilmetiltio)etil>tiourea picrolonato

N-metil-N'-<2-(5-i.propil-4-imidazolilmetiltio)etil>tiourea picrolonato

Conditions
ConditionsYield
1.) water, 8 h, r.t; 2.) ethanol, water; Yield given. Multistep reaction;
...Expand
N-(2-methoxycarbonylhexa-2,4-dienyl)-N-methyldiphenylphosphinamide

N-(2-methoxycarbonylhexa-2,4-dienyl)-N-methyldiphenylphosphinamide

picrolonic acid
550-74-3

picrolonic acid

1,2-dimethyl-5-methoxycarbonyl-1,2,3,6-tetrahydropyridinium picrolonate

1,2-dimethyl-5-methoxycarbonyl-1,2,3,6-tetrahydropyridinium picrolonate

Conditions
ConditionsYield
Yield given. Multistep reaction;
(+/-)-8-benzyloxy-3α-ethyl-1,3,4,6,7,11bα-hexahydro-9,10-dimethoxy-2H-benzoquinolizine-2β-acetic acid
61194-41-0, 65942-18-9

(+/-)-8-benzyloxy-3α-ethyl-1,3,4,6,7,11bα-hexahydro-9,10-dimethoxy-2H-benzoquinolizine-2β-acetic acid

picrolonic acid
550-74-3

picrolonic acid

(+/-)-7 picrolonate

(+/-)-7 picrolonate

Conditions
ConditionsYield
In ethanol
picrolonic acid
550-74-3

picrolonic acid

strontium chloride

strontium chloride

picrolonic acid, strontium salt * 7 H2O

picrolonic acid, strontium salt * 7 H2O

Conditions
ConditionsYield
In sodium hydroxide satd. pyrazolone acid; pH=7; 0.033 n Sr soln.; equimolar;; pptn.;;
barium(II)

barium(II)

picrolonic acid
550-74-3

picrolonic acid

barium picrolonate

barium picrolonate

Conditions
ConditionsYield
In water addition of a satd. picolonic acid-solution to a neutral or weak acidic Ba-salt-solution forms Ba(C10H7O5N4)2;;
In water
silver nitrate

silver nitrate

picrolonic acid
550-74-3

picrolonic acid

Ag(3-methyl-4-nitro-1-(4-nitro-phenyl)-5-pyrazolone)NO3

Ag(3-methyl-4-nitro-1-(4-nitro-phenyl)-5-pyrazolone)NO3

Conditions
ConditionsYield
In water
In water
manganese(II) chloride tetrahydrate

manganese(II) chloride tetrahydrate

picrolonic acid
550-74-3

picrolonic acid

Mn(2+)*2C10H7N4O5(1-)*2.5H2O=Mn(C10H7N4O5)2*2.5H2O

Mn(2+)*2C10H7N4O5(1-)*2.5H2O=Mn(C10H7N4O5)2*2.5H2O

Conditions
ConditionsYield
In water with twofold excess of picrolonic acid; heated to boiling; ppt. washed with water and ethanol, then ether and dried at 100°C in vac.;
In water
{(C6H5C6H5)2Cr}(1+)*OC6H5(1-)={(C6H5C6H5)2Cr}OC6H5
33409-77-7

{(C6H5C6H5)2Cr}(1+)*OC6H5(1-)={(C6H5C6H5)2Cr}OC6H5

picrolonic acid
550-74-3

picrolonic acid

{(C6H5C6H5)2Cr}(1+)*C10H7N4O5(1-)={(C6H5C6H5)2Cr}C10H7N4O5

{(C6H5C6H5)2Cr}(1+)*C10H7N4O5(1-)={(C6H5C6H5)2Cr}C10H7N4O5

Conditions
ConditionsYield
70%
70%
methyl thioisocyanate
556-61-6

methyl thioisocyanate

picrolonic acid
550-74-3

picrolonic acid

2-(5-i.propil-4-imidazolilmetiltio)etilamina dibromidrato

2-(5-i.propil-4-imidazolilmetiltio)etilamina dibromidrato

N-metil-N'-<2-(5-i.propil-4-imidazolilmetiltio)etil>tiourea picrolonato

N-metil-N'-<2-(5-i.propil-4-imidazolilmetiltio)etil>tiourea picrolonato

Conditions
ConditionsYield
1.) water, 8 h, r.t; 2.) ethanol, water; Yield given. Multistep reaction;
...Expand
N-(2-methoxycarbonylhexa-2,4-dienyl)-N-methyldiphenylphosphinamide

N-(2-methoxycarbonylhexa-2,4-dienyl)-N-methyldiphenylphosphinamide

picrolonic acid
550-74-3

picrolonic acid

1,2-dimethyl-5-methoxycarbonyl-1,2,3,6-tetrahydropyridinium picrolonate

1,2-dimethyl-5-methoxycarbonyl-1,2,3,6-tetrahydropyridinium picrolonate

Conditions
ConditionsYield
Yield given. Multistep reaction;
(+/-)-8-benzyloxy-3α-ethyl-1,3,4,6,7,11bα-hexahydro-9,10-dimethoxy-2H-benzoquinolizine-2β-acetic acid
61194-41-0, 65942-18-9

(+/-)-8-benzyloxy-3α-ethyl-1,3,4,6,7,11bα-hexahydro-9,10-dimethoxy-2H-benzoquinolizine-2β-acetic acid

picrolonic acid
550-74-3

picrolonic acid

(+/-)-7 picrolonate

(+/-)-7 picrolonate

Conditions
ConditionsYield
In ethanol
picrolonic acid
550-74-3

picrolonic acid

strontium chloride

strontium chloride

picrolonic acid, strontium salt * 7 H2O

picrolonic acid, strontium salt * 7 H2O

Conditions
ConditionsYield
In sodium hydroxide satd. pyrazolone acid; pH=7; 0.033 n Sr soln.; equimolar;; pptn.;;
barium(II)

barium(II)

picrolonic acid
550-74-3

picrolonic acid

barium picrolonate

barium picrolonate

Conditions
ConditionsYield
In water addition of a satd. picolonic acid-solution to a neutral or weak acidic Ba-salt-solution forms Ba(C10H7O5N4)2;;
In water
silver nitrate

silver nitrate

picrolonic acid
550-74-3

picrolonic acid

Ag(3-methyl-4-nitro-1-(4-nitro-phenyl)-5-pyrazolone)NO3

Ag(3-methyl-4-nitro-1-(4-nitro-phenyl)-5-pyrazolone)NO3

Conditions
ConditionsYield
In water
In water
manganese(II) chloride tetrahydrate

manganese(II) chloride tetrahydrate

picrolonic acid
550-74-3

picrolonic acid

Mn(2+)*2C10H7N4O5(1-)*2.5H2O=Mn(C10H7N4O5)2*2.5H2O

Mn(2+)*2C10H7N4O5(1-)*2.5H2O=Mn(C10H7N4O5)2*2.5H2O

Conditions
ConditionsYield
In water with twofold excess of picrolonic acid; heated to boiling; ppt. washed with water and ethanol, then ether and dried at 100°C in vac.;
In water

Picrolonic acid Consensus Reports

Reported in EPA TSCA Inventory.

Picrolonic acid Specification

The IUPAC name of Picrolonic acid is 5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one. With the CAS registry number 550-74-3, it is also named as 3-Methyl-4-nitro-1-p-nitrophenyl-5-pyrazolone. The product's classification code is Mutation data, and the other registry number is 46972-75-2. Besides, it is beige to ochre-yellow powder, which should be stored in a closed, dark, cool and dry place. In addition, its molecular formula is C10H8N4O5 and molecular weight is 264.19.

The other characteristics of this product can be summarized as: (1)EINECS: 208-986-6; (2)ACD/LogP: 0.49; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): -1.9; (5)ACD/LogD (pH 7.4): -2.01; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 1; (9)ACD/KOC (pH 7.4): 1; (10)#H bond acceptors: 9; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 3; (13)Index of Refraction: 1.714; (14)Molar Refractivity: 62.52 cm3; (15)Molar Volume: 159.2 cm3; (16)Surface Tension: 78.3 dyne/cm; (17)Density: 1.65 g/cm3; (18)Flash Point: 285.7 °C; (19)Melting Point: 119 °C; (20)Water Solubility: 9000 mg/L at 17 °C; (21)Enthalpy of Vaporization: 82.85 kJ/mol; (22)Boiling Point: 548.8 °C at 760 mmHg; (23)Vapour Pressure: 4.26E-12 mmHg at 25 °C.

Preparation of Picrolonic acid: this chemical can be prepared by 3-Methyl-1-phenyl-2-pyrazolin-5-one.

Uses of Picrolonic acid: this chemical can be used to test alkaloids, Tryptophan, Phenylalanine. It is also used to test strontium, thorium, magnesium and lead. Similarly, it can be used as analytical reagent.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. It is also possible risk of irreversible effects. Moreover, it is harmful if swallowed. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
(1)SMILES: [O-][N+](=O)c2ccc(N1/N=C(\C(C1=O)[N+]([O-])=O)C)cc2
(2)InChI: InChI=1/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
(3)InChIKey: OVFUUSPKWADLNJ-UHFFFAOYAM

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD oral > 500mg/kg (500mg/kg)   National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 23, 1953.

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