1-[(3-chlorophenyl)methyl]piperazin-2-one hydrochloride

• ChemBase ID: 237805
• Molecular Formular: C11H14Cl2N2O
• Molecular Mass: 261.14766
• Monoisotopic Mass: 260.04831844
• SMILES: N1(C(=O)CNCC1)Cc1cc(Cl)ccc1.Cl
• Canonical SMILES: Clc1cccc(c1)CN1CCNCC1=O.Cl
• InChI: InChI=1S/C11H13ClN2O.ClH/c12-10-3-1-2-9(6-10)8-14-5-4-13-7-11(14)15;/h1-3,6,13H,4-5,7-8H2;1H
• InChIKey: TXJUKBCDWFMLNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chlorophenyl)methyl]piperazin-2-one hydrochloride
• IUPAC Traditional name: 1-[(3-chlorophenyl)methyl]piperazin-2-one hydrochloride
• Synonyms: 1-[(3-chlorophenyl)methyl]piperazin-2-one hydrochloride

Database IDs

• MDL Number: MFCD22375267
• PubChem SID: 164293715
• PubChem CID: 71756011

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4721775
• LogD (pH = 7.4): 0.92180663
• Log P: 1.0825073
• Molar Refractivity: 59.842 cm^3
• Polarizability: 23.40815 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.131

Product Information

• Purity: 95%