2-chloro-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase ID: 251747
• Molecular Formular: C13H17ClN2O
• Molecular Mass: 252.73988
• Monoisotopic Mass: 252.10294085
• SMILES: N1(C(=O)C(Cl)C)CCN(CC1)c1ccccc1
• Canonical SMILES: CC(C(=O)N1CCN(CC1)c1ccccc1)Cl
• InChI: InChI=1S/C13H17ClN2O/c1-11(14)13(17)16-9-7-15(8-10-16)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
• InChIKey: HDKSOPQCJNILPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC Traditional name: 2-chloro-1-(4-phenylpiperazin-1-yl)propan-1-one
• Synonyms: 1-(2-chloropropanoyl)-4-phenylpiperazine

Database IDs

• MDL Number: MFCD08444174
• PubChem SID: 164307657
• PubChem CID: 16227003

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2577662
• LogD (pH = 7.4): 2.2613657
• Log P: 2.2614117
• Molar Refractivity: 70.055 cm^3
• Polarizability: 26.665539 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.269

Product Information

• Purity: 95%