1-(3,5-dichloropyridin-2-yl)piperazine

• ChemBase ID: 259815
• Molecular Formular: C9H11Cl2N3
• Molecular Mass: 232.10974
• Monoisotopic Mass: 231.03300273
• SMILES: c1(ncc(cc1Cl)Cl)N1CCNCC1
• Canonical SMILES: Clc1cnc(c(c1)Cl)N1CCNCC1
• InChI: InChI=1S/C9H11Cl2N3/c10-7-5-8(11)9(13-6-7)14-3-1-12-2-4-14/h5-6,12H,1-4H2
• InChIKey: BOJIHPXIMSXHDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichloropyridin-2-yl)piperazine
• IUPAC Traditional name: 1-(3,5-dichloropyridin-2-yl)piperazine
• Synonyms: 1-(3,5-Dichloro-2-pyridyl)piperazine; 1-(3,5-dichloropyridin-2-yl)piperazine; 1-(3,5-二氯-2-吡啶)哌嗪

Database IDs

• CAS Number: 87394-60-3
• MDL Number: MFCD05182234
• PubChem SID: 164315725
• PubChem CID: 2771431

CALCULATED PROPERTIES

• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8088994
• LogD (pH = 7.4): 0.7783146
• Log P: 2.1302357
• Molar Refractivity: 59.0082 cm^3
• Polarizability: 22.542048 Å^3

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 1.578

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%; 97%