2-[1-(2-amino-4-chlorobenzoyl)piperidin-2-yl]ethan-1-ol

• ChemBase ID: 256908
• Molecular Formular: C14H19ClN2O2
• Molecular Mass: 282.76586
• Monoisotopic Mass: 282.11350554
• SMILES: C(=O)(c1c(cc(cc1)Cl)N)N1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1C(=O)c1ccc(cc1N)Cl
• InChI: InChI=1S/C14H19ClN2O2/c15-10-4-5-12(13(16)9-10)14(19)17-7-2-1-3-11(17)6-8-18/h4-5,9,11,18H,1-3,6-8,16H2
• InChIKey: VFKLFZCRLFGJSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-amino-4-chlorobenzoyl)piperidin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(2-amino-4-chlorobenzoyl)piperidin-2-yl]ethanol
• Synonyms: 2-[1-(2-amino-4-chlorobenzoyl)piperidin-2-yl]ethanol

Database IDs

• MDL Number: MFCD09734965
• PubChem SID: 164312818
• PubChem CID: 16788197

CALCULATED PROPERTIES

• Acid pKa: 15.923279
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9761893
• LogD (pH = 7.4): 1.9763459
• Log P: 1.9763479
• Molar Refractivity: 77.4049 cm^3
• Polarizability: 28.982315 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 1.553

Product Information

• Purity: 95%