1-[6-(2-methylpropoxy)pyridin-2-yl]piperazine

• ChemBase ID: 297697
• Molecular Formular: C13H21N3O
• Molecular Mass: 235.32534
• Monoisotopic Mass: 235.16846231
• SMILES: CC(C)COc1cccc(n1)N1CCNCC1
• Canonical SMILES: CC(COc1cccc(n1)N1CCNCC1)C
• InChI: InChI=1S/C13H21N3O/c1-11(2)10-17-13-5-3-4-12(15-13)16-8-6-14-7-9-16/h3-5,11,14H,6-10H2,1-2H3
• InChIKey: FTLURDYNTODIEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(2-methylpropoxy)pyridin-2-yl]piperazine
• IUPAC Traditional name: 1-[6-(2-methylpropoxy)pyridin-2-yl]piperazine
• Synonyms: 1-(6-Isobutoxy-2-pyridyl)piperazine; 1-(6-异丁氧基-2-吡啶)哌嗪

Database IDs

• MDL Number: MFCD08061084
• PubChem SID: 180683228
• PubChem CID: 13795744

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35695145
• LogD (pH = 7.4): 1.2116144
• Log P: 2.603236
• Molar Refractivity: 69.9195 cm^3
• Polarizability: 26.778559 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4
• 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