1-(5-chloropyridin-2-yl)piperazine

• ChemBase ID: 264828
• Molecular Formular: C9H12ClN3
• Molecular Mass: 197.66468
• Monoisotopic Mass: 197.07197508
• SMILES: c1(N2CCNCC2)ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)N1CCNCC1
• InChI: InChI=1S/C9H12ClN3/c10-8-1-2-9(12-7-8)13-5-3-11-4-6-13/h1-2,7,11H,3-6H2
• InChIKey: ZTLOZFLZBKZABP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloropyridin-2-yl)piperazine
• IUPAC Traditional name: 1-(5-chloropyridin-2-yl)piperazine
• Synonyms: 1-(5-chloropyridin-2-yl)piperazine; 1-(5-Chloropyridin-2-yl)piperazine; 1-(5-Chloro-2-pyridyl)piperazine; 1-(5-氯-2-哌啶基)哌嗪

Database IDs

• CAS Number: 87394-65-8
• MDL Number: MFCD04115049
• PubChem SID: 164320738
• PubChem CID: 3805301

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4362121
• LogD (pH = 7.4): 0.1303119
• Log P: 1.5261911
• Molar Refractivity: 54.2034 cm^3
• Polarizability: 20.60724 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 0.863

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: 95%; 98%; 99%