1-[5-(butylamino)-2-hydroxyphenyl]ethan-1-one

• ChemBase ID: 797770
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: C(=O)(C)c1c(ccc(c1)NCCCC)O
• Canonical SMILES: CCCCNc1ccc(c(c1)C(=O)C)O
• InChI: InChI=1S/C12H17NO2/c1-3-4-7-13-10-5-6-12(15)11(8-10)9(2)14/h5-6,8,13,15H,3-4,7H2,1-2H3
• InChIKey: BKGANAFEDBCHTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(butylamino)-2-hydroxyphenyl]ethan-1-one
• IUPAC Traditional name: 1-[5-(butylamino)-2-hydroxyphenyl]ethanone
• Synonyms: 1-(5-Butylamino-2-hydroxy-phenyl)-ethanone

Database IDs

• CAS Number: 885280-46-6

CALCULATED PROPERTIES

• Acid pKa: 9.959251
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1857846
• LogD (pH = 7.4): 2.6603086
• Log P: 2.6740053
• Molar Refractivity: 62.5091 cm^3
• Polarizability: 23.17146 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%