1-(3-chloropyridin-4-yl)piperazine

• ChemBase ID: 243102
• Molecular Formular: C9H12ClN3
• Molecular Mass: 197.66468
• Monoisotopic Mass: 197.07197508
• SMILES: N1(c2c(Cl)cncc2)CCNCC1
• Canonical SMILES: Clc1cnccc1N1CCNCC1
• InChI: InChI=1S/C9H12ClN3/c10-8-7-12-2-1-9(8)13-5-3-11-4-6-13/h1-2,7,11H,3-6H2
• InChIKey: WZZPTVIAALKWBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropyridin-4-yl)piperazine
• IUPAC Traditional name: 1-(3-chloropyridin-4-yl)piperazine
• Synonyms: 1-(3-chloropyridin-4-yl)piperazine

Database IDs

• MDL Number: MFCD20663953
• PubChem SID: 164299012
• PubChem CID: 11651319

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8971403
• LogD (pH = 7.4): -0.5985784
• Log P: 0.93173355
• Molar Refractivity: 53.8899 cm^3
• Polarizability: 20.619793 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 1.434

Product Information

• Purity: 95%