1-(2-amino-6-chlorophenyl)piperidin-4-ol

• ChemBase ID: 47617
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: N1(c2c(N)cccc2Cl)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1c(N)cccc1Cl
• InChI: InChI=1S/C11H15ClN2O/c12-9-2-1-3-10(13)11(9)14-6-4-8(15)5-7-14/h1-3,8,15H,4-7,13H2
• InChIKey: AXCGVJUKYUDIIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-6-chlorophenyl)piperidin-4-ol
• IUPAC Traditional name: 1-(2-amino-6-chlorophenyl)piperidin-4-ol
• Synonyms: 1-(2-Amino-6-chlorophenyl)-4-piperidinol

Database IDs

• MDL Number: MFCD09739176
• PubChem SID: 162052380
• PubChem CID: 16792374

CALCULATED PROPERTIES

• Acid pKa: 15.177858
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1714228
• LogD (pH = 7.4): 1.1744295
• Log P: 1.174468
• Molar Refractivity: 63.7161 cm^3
• Polarizability: 23.587055 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false