3-ethyl-3-(3-hydroxyphenyl)-1-methylazepan-2-one

• ChemBase ID: 101048
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: C1(=O)C(c2cc(O)ccc2)(CC)CCCCN1C
• Canonical SMILES: CCC1(CCCCN(C1=O)C)c1cccc(c1)O
• InChI: InChI=1S/C15H21NO2/c1-3-15(12-7-6-8-13(17)11-12)9-4-5-10-16(2)14(15)18/h6-8,11,17H,3-5,9-10H2,1-2H3
• InChIKey: YFSJZMANJNLCOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-3-(3-hydroxyphenyl)-1-methylazepan-2-one
• IUPAC Traditional name: 3-ethyl-3-(3-hydroxyphenyl)-1-methylazepan-2-one
• Synonyms: 3-ethyl-3-(3-hydroxyphenyl)-1-methylazepan-2-one

Database IDs

• CAS Number: 71556-74-6
• MDL Number: MFCD00276840
• PubChem SID: 162086710
• PubChem CID: 2794573

CALCULATED PROPERTIES

• Acid pKa: 9.416149
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9069595
• LogD (pH = 7.4): 2.902872
• Log P: 2.907012
• Molar Refractivity: 72.109 cm^3
• Polarizability: 27.980991 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%