2-aminoethan-1-ol; 6-cyclohexyl-1-hydroxy-4-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 105706
• Molecular Formular: C14H24N2O3
• Molecular Mass: 268.35196
• Monoisotopic Mass: 268.17869264
• SMILES: Cc1cc(=O)n(O)c(c1)C1CCCCC1.NCCO
• Canonical SMILES: Cc1cc(C2CCCCC2)n(c(=O)c1)O.NCCO
• InChI: InChI=1S/C12H17NO2.C2H7NO/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10;3-1-2-4/h7-8,10,15H,2-6H2,1H3;4H,1-3H2
• InChIKey: MBRHNTMUYWQHMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminoethan-1-ol; 6-cyclohexyl-1-hydroxy-4-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: ciclopirox; ethanolamine; ethanolamine; penlac
• Synonyms: 6-Cyclohexyl-1-hydroxy-4-methyl-2[1H]-pyridone ethanolamine salt; CICLOPIROXOLAMINE; Ciclopirox olamine; Ciclopirox ethanolamine; 6-环己基-1-羟基-4-甲基-2(1H)-吡啶酮 乙醇胺盐; 环吡司胺

Database IDs

• CAS Number: 41621-49-2
• EC Number: 255-464-9
• MDL Number: MFCD00078997
• PubChem SID: 162093111
• PubChem CID: 38911

CALCULATED PROPERTIES

• Acid pKa: 6.8421407
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.197355
• LogD (pH = 7.4): 1.5591586
• Log P: 2.2165895
• Molar Refractivity: 60.9074 cm^3
• Polarizability: 22.719618 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: UU7785500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Target: ATPase

Product Information

• Purity: ≥97%; 97%
• Grade: analytical standard
• Salt Data: Ethanolamine

DETAILS

MP Biomedicals - 02193808

Purity: 97%