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

• ChemBase ID: 16264
• Molecular Formular: C9H12IN3
• Molecular Mass: 289.11615
• Monoisotopic Mass: 289.0075954
• SMILES: N1(CCNCC1)c1c(cccn1)I
• Canonical SMILES: Ic1cccnc1N1CCNCC1
• InChI: InChI=1S/C9H12IN3/c10-8-2-1-3-12-9(8)13-6-4-11-5-7-13/h1-3,11H,4-7H2
• InChIKey: YEMFQTAXPFSLAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-iodopyridin-2-yl)piperazine
• IUPAC Traditional name: 1-(3-iodopyridin-2-yl)piperazine
• Synonyms: 1-(3-Iodo-2-pyridyl)piperazine; 1-(3-Iodopyridin-2-yl)piperazine; 1-(3-Iodo-pyridin-2-yl)-piperazine; 1-(3-碘-2-吡啶基)哌嗪

Database IDs

• CAS Number: 85386-98-7
• MDL Number: MFCD04039872
• PubChem SID: 160979571
• PubChem CID: 11500225

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0971413
• LogD (pH = 7.4): 0.48492467
• Log P: 1.8510909
• Molar Refractivity: 62.7611 cm^3
• Polarizability: 23.87937 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63.1-67.8°C

Safety Information

• Storage Warning: IRRITANT; Irritant; Moisture & Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 97+%; 98%