1-[4-(benzyloxy)-3-chlorophenyl]piperazine

• ChemBase ID: 161776
• Molecular Formular: C17H19ClN2O
• Molecular Mass: 302.79856
• Monoisotopic Mass: 302.11859092
• SMILES: c1(c(ccc(c1)N1CCNCC1)OCc1ccccc1)Cl
• Canonical SMILES: Clc1cc(ccc1OCc1ccccc1)N1CCNCC1
• InChI: InChI=1S/C17H19ClN2O/c18-16-12-15(20-10-8-19-9-11-20)6-7-17(16)21-13-14-4-2-1-3-5-14/h1-7,12,19H,8-11,13H2
• InChIKey: GMWFVNNUKZUKHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzyloxy)-3-chlorophenyl]piperazine
• IUPAC Traditional name: 1-[4-(benzyloxy)-3-chlorophenyl]piperazine
• Synonyms: 1-[3-Chloro-4-(phenylmethoxy)phenyl]-piperazine; 1-(4-Benzyloxy-3-chlorophenyl)piperazine

Database IDs

• CAS Number: 800371-67-9
• PubChem SID: 162255911
• PubChem CID: 23111478

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7085499
• LogD (pH = 7.4): 2.2228029
• Log P: 3.7162077
• Molar Refractivity: 87.1226 cm^3
• Polarizability: 33.622833 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol

DETAILS

Toronto Research Chemicals - B286280

Used in the preparation of piperazinylphenyl sulfamate derivatives.