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Piroctone olamine (68890-66-4)

Identification
Name:Piroctone olamine
Synonyms:piroctone olamine; 1-hydroxy-4-methyl-6(2,4,4-trimethylpentyl)2-pyridon monoethanolamine salt
CAS:68890-66-4
EINECS: 272-574-2
Molecular Formula: C14H23NO2.C2H7NO
Molecular Weight: 298.421
InChI: InChI=1S/C14H23NO2.C2H7NO/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5;3-1-2-4/h6,8,11,17H,7,9H2,1-5H3;4H,1-3H2
Molecular Structure: (C14H23NO2.C2H7NO) piroctone olamine; 1-hydroxy-4-methyl-6(2,4,4-trimethylpentyl)2-pyridon monoethanolamine salt
Properties
Flash Point: 161.9 ºC
Density:g/cm3
Water Solubility:Freely soluble in 10% ethanol in water; soluble in solution containing surfactants in water or in 1%-10% ethanol; slightly soluble in water and in oil
Solubility:Freely soluble in 10% ethanol in water; soluble in solution containing surfactants in water or in 1%-10% ethanol; slightly soluble in water and in oil
Appearance:White or slightly yellow crystalline powder
Specification:

The IUPAC name of Piroctone olamine is 2-aminoethanol;1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2-one. With the CAS registry number 68890-66-4, it is also named as 1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2-(1H)pyridinone, 2-aminoethanol salt. The product's classification codes are Antiseborrheic; Reproductive Effect. Besides, it is white or slightly yellow crystalline powder, which is slightly soluble in water and in oil. In addition, this chemical is used as a replacement for the commonly used compound zinc pyrithione in anti-dandruff shampoo. It is also used to treat fungal infections and pityriasis.

The other characteristics of Piroctone olamine can be summarized as: (1)EINECS: 272-574-2; (2)ACD/LogP: 3.70; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 3.62; (5)ACD/LogD (pH 7.4): 2.48; (6)ACD/BCF (pH 5.5): 317.04; (7)ACD/BCF (pH 7.4): 22.94; (8)ACD/KOC (pH 5.5): 2041.02; (9)ACD/KOC (pH 7.4): 147.71; (10)H bond acceptors: 3; (11)H bond donors: 1; (12)Freely Rotating Bonds: 5; (13)Polar Surface Area: 29.54 Å2; (14)Flash Point: 161.9 °C; (15)Melting Point: 130 - 135 °C; (16)Enthalpy of Vaporization: 68.1 kJ/mol; (17)Boiling Point: 344.1 °C at 760 mmHg; (18)Vapour Pressure: 4.31E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C1/C=C(\C=C(/N1O)CC(C)CC(C)(C)C)C.OCCN
(2)InChI:InChI=1/C14H23NO2.C2H7NO/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5;3-1-2-4/h6,8,11,17H,7,9H2,1-5H3;4H,1-3H2
(3)InChIKey:BTSZTGGZJQFALU-UHFFFAOYAP
(4)Std. InChI:InChI=1S/C14H23NO2.C2H7NO/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5;3-1-2-4/h6,8,11,17H,7,9H2,1-5H3;4H,1-3H2
(5)Std. InChIKey:BTSZTGGZJQFALU-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 5gm/kg (5000mg/kg)   Farmaco. Vol. 53, Pg. 405, 1998.
rat LD50 oral 8100mg/kg (8100mg/kg)   Farmaco. Vol. 53, Pg. 405, 1998.

Flash Point: 161.9 ºC
Safety Data
 

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