1-(6-chloropyridin-2-yl)piperazine

• ChemBase ID: 41791
• Molecular Formular: C9H12ClN3
• Molecular Mass: 197.66468
• Monoisotopic Mass: 197.07197508
• SMILES: n1c(N2CCNCC2)cccc1Cl
• Canonical SMILES: Clc1cccc(n1)N1CCNCC1
• InChI: InChI=1S/C9H12ClN3/c10-8-2-1-3-9(12-8)13-6-4-11-5-7-13/h1-3,11H,4-7H2
• InChIKey: KQFRTJUIRPBBAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridin-2-yl)piperazine
• IUPAC Traditional name: 1-(6-chloropyridin-2-yl)piperazine
• Synonyms: 1-(6-Chloro-2-pyridinyl)piperazine; 1-(6-CHLORO-PYRIDIN-2-YL)-PIPERAZINE

Database IDs

• CAS Number: 87394-54-5
• MDL Number: MFCD00139009
• PubChem SID: 162046554
• PubChem CID: 3024499

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.212981
• LogD (pH = 7.4): 0.35545158
• Log P: 1.7463683
• Molar Refractivity: 55.2647 cm^3
• Polarizability: 20.666702 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%