1-[2-hydroxy-4-(pyrrolidin-1-yl)phenyl]ethan-1-one

• ChemBase ID: 286235
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: c1(c(cc(N2CCCC2)cc1)O)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(cc1O)N1CCCC1
• InChI: InChI=1S/C12H15NO2/c1-9(14)11-5-4-10(8-12(11)15)13-6-2-3-7-13/h4-5,8,15H,2-3,6-7H2,1H3
• InChIKey: KPIXFVMXHNDLCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-hydroxy-4-(pyrrolidin-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-hydroxy-4-(pyrrolidin-1-yl)phenyl]ethanone
• Synonyms: 1-[2-hydroxy-4-(pyrrolidin-1-yl)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD21602745
• PubChem SID: 180671766
• PubChem CID: 73994830

CALCULATED PROPERTIES

• Acid pKa: 10.300609
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3904784
• LogD (pH = 7.4): 2.3906188
• Log P: 2.3911693
• Molar Refractivity: 60.4113 cm^3
• Polarizability: 22.443209 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 2.287

Product Information

• Purity: 95%