1-[(2,3-dichlorophenyl)methyl]piperazine

• ChemBase ID: 272710
• Molecular Formular: C11H14Cl2N2
• Molecular Mass: 245.14826
• Monoisotopic Mass: 244.05340382
• SMILES: c1(c(c(Cl)ccc1)Cl)CN1CCNCC1
• Canonical SMILES: Clc1c(cccc1Cl)CN1CCNCC1
• InChI: InChI=1S/C11H14Cl2N2/c12-10-3-1-2-9(11(10)13)8-15-6-4-14-5-7-15/h1-3,14H,4-8H2
• InChIKey: LFMDJDXSAUVJHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-dichlorophenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(2,3-dichlorophenyl)methyl]piperazine
• Synonyms: 1-[(2,3-dichlorophenyl)methyl]piperazine

Database IDs

• MDL Number: MFCD03422551
• PubChem SID: 164328620
• PubChem CID: 5027083

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5305537
• LogD (pH = 7.4): 0.7823014
• Log P: 2.5868037
• Molar Refractivity: 64.9657 cm^3
• Polarizability: 25.622362 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.181

Product Information

• Purity: 95%