1-(3-chloropyridin-2-yl)piperazine dihydrochloride

• ChemBase ID: 260789
• Molecular Formular: C9H14Cl3N3
• Molecular Mass: 270.58656
• Monoisotopic Mass: 269.0253305
• SMILES: c1(N2CCNCC2)ncccc1Cl.Cl.Cl
• Canonical SMILES: Clc1cccnc1N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C9H12ClN3.2ClH/c10-8-2-1-3-12-9(8)13-6-4-11-5-7-13;;/h1-3,11H,4-7H2;2*1H
• InChIKey: HEXRCYTVNAESAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropyridin-2-yl)piperazine dihydrochloride
• IUPAC Traditional name: 1-(3-chloropyridin-2-yl)piperazine dihydrochloride
• Synonyms: 1-(3-chloropyridin-2-yl)piperazine dihydrochloride

Database IDs

• MDL Number: MFCD12197241
• PubChem SID: 164316699
• PubChem CID: 45791633

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4163429
• LogD (pH = 7.4): 0.16997473
• Log P: 1.5261911
• Molar Refractivity: 54.2034 cm^3
• Polarizability: 20.623257 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.931

Product Information

• Purity: 95%