1-(4-chloropyridin-2-yl)piperazine

• ChemBase ID: 811155
• Molecular Formular: C9H12ClN3
• Molecular Mass: 197.66468
• Monoisotopic Mass: 197.07197508
• SMILES: C1CNCCN1c1nccc(c1)Cl
• Canonical SMILES: Clc1ccnc(c1)N1CCNCC1
• InChI: InChI=1S/C9H12ClN3/c10-8-1-2-12-9(7-8)13-5-3-11-4-6-13/h1-2,7,11H,3-6H2
• InChIKey: VADWBUKUVBYPDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloropyridin-2-yl)piperazine
• IUPAC Traditional name: 1-(4-chloropyridin-2-yl)piperazine
• Synonyms: 1-(4-CHLOROPYRIDIN-2-YL)PIPERAZINE

Database IDs

• CAS Number: 885277-30-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.435002
• LogD (pH = 7.4): 0.13976394
• Log P: 1.5261911
• Molar Refractivity: 54.2034 cm^3
• Polarizability: 20.608044 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%