1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine

• ChemBase ID: 122930
• Molecular Formular: C13H18Cl2N2
• Molecular Mass: 273.20142
• Monoisotopic Mass: 272.08470395
• SMILES: N1(c2cc(Cl)ccc2)CCN(CC1)CCCCl
• Canonical SMILES: ClCCCN1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C13H18Cl2N2/c14-5-2-6-16-7-9-17(10-8-16)13-4-1-3-12(15)11-13/h1,3-4,11H,2,5-10H2
• InChIKey: NDQKGEFMUGSRNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine
• Synonyms: 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine

Database IDs

• CAS Number: 39577-43-0
• PubChem SID: 162217283
• PubChem CID: 101444

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0497648
• LogD (pH = 7.4): 2.76254
• Log P: 3.2569034
• Molar Refractivity: 75.5502 cm^3
• Polarizability: 28.839111 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%