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

• ChemBase ID: 297652
• Molecular Formular: C9H12ClN3
• Molecular Mass: 197.66468
• Monoisotopic Mass: 197.07197508
• SMILES: c1cc(c(nc1)N1CCNCC1)Cl
• Canonical SMILES: Clc1cccnc1N1CCNCC1
• InChI: InChI=1S/C9H12ClN3/c10-8-2-1-3-12-9(8)13-6-4-11-5-7-13/h1-3,11H,4-7H2
• InChIKey: HLCPXCHNWZGOMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropyridin-2-yl)piperazine
• IUPAC Traditional name: 1-(3-chloropyridin-2-yl)piperazine
• Synonyms: 1-(3-Chloropyridin-2-yl)piperazine; 1-(3-Chloro-2-pyridyl)piperazine; 1-(3-chloro-2-pyridinyl)piperazine; 1-(3-氯-2-吡啶)哌嗪

Database IDs

• CAS Number: 87394-55-6
• MDL Number: MFCD08061034
• PubChem SID: 180683183
• PubChem CID: 11412944

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

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%