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Piroctone Olamine

CAT: 0572-TRC-P509400-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P509400-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
68890-66-4
Synonyms
Ethanol, 2-amino-, compd. with 1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2(1H)-pyridinone (1:1) (9CI); 1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2-pyridone monoethanolamine salt; Octopirox; Octopyrox; Piroctone ethanolamine salt; Piroctone olamine
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
CC(CC1=CC(=CC(=O)N1O)C)CC(C)(C)C.NCCO
Molecular Formula
C14 H23 N O2 . C2 H7 N O
Molecular Weight
298.42
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
Additionnal Information
IUPAC name: 2-aminoethanol;1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2-one
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Piroctone Olamine

2(1H)-pyridinone, 1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)- combined with 2-aminoethanol; used to treat pityriasis; structure given in first source

CAS Number68890-66-4
PubChem CID50258
IUPAC Name2-aminoethanol;1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2-one
Molecular FormulaC16H30N2O3
Molecular Weight298.42
Topological Polar Surface Area86.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count21
Formal Charge0
Complexity371
SMILES
CC1=CC(=O)N(C(=C1)CC(C)CC(C)(C)C)O.C(CO)N
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
InChIKey
BTSZTGGZJQFALU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Piroctone Olamine
CAS: 68890-66-4
CID: 50258
Formula: C16H30N2O3
MW: 298.42
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight298.42
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass298.22564282
Monoisotopic Mass298.22564282
Topological Polar Surface Area86.8 Ų
Heavy Atom Count21
Formal Charge0
Complexity371
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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