1-(4-amino-2-methoxyphenyl)piperidin-2-one

• ChemBase ID: 117190
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1(c2c(cc(cc2)N)OC)C(=O)CCCC1
• Canonical SMILES: COc1cc(N)ccc1N1CCCCC1=O
• InChI: InChI=1S/C12H16N2O2/c1-16-11-8-9(13)5-6-10(11)14-7-3-2-4-12(14)15/h5-6,8H,2-4,7,13H2,1H3
• InChIKey: IUDJOSQKBKLXDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-2-methoxyphenyl)piperidin-2-one
• IUPAC Traditional name: 1-(4-amino-2-methoxyphenyl)piperidin-2-one
• Synonyms: 1-(4-Amino-2-methoxyphenyl)piperidin-2-one

Database IDs

• MDL Number: MFCD09743293
• PubChem SID: 162102404
• PubChem CID: 24689242

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7540859
• LogD (pH = 7.4): 0.7599217
• Log P: 0.75999665
• Molar Refractivity: 62.6968 cm^3
• Polarizability: 23.664581 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.207

Product Information

• Purity: 95+%