2-(3-chlorophenyl)-2-(piperazin-1-yl)ethan-1-ol

• ChemBase ID: 238511
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: N1(C(c2cc(Cl)ccc2)CO)CCNCC1
• Canonical SMILES: OCC(c1cccc(c1)Cl)N1CCNCC1
• InChI: InChI=1S/C12H17ClN2O/c13-11-3-1-2-10(8-11)12(9-16)15-6-4-14-5-7-15/h1-3,8,12,14,16H,4-7,9H2
• InChIKey: YJTOJOVMCKDLHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-2-(piperazin-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(3-chlorophenyl)-2-(piperazin-1-yl)ethanol
• Synonyms: 2-(3-chlorophenyl)-2-(piperazin-1-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD12826665
• PubChem SID: 164294421
• PubChem CID: 61056311

CALCULATED PROPERTIES

• Acid pKa: 14.998922
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7735288
• LogD (pH = 7.4): -0.45679116
• Log P: 1.3524239
• Molar Refractivity: 66.1234 cm^3
• Polarizability: 26.177626 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.743

Product Information

• Purity: 95%