1-(6-butoxypyridin-2-yl)piperazine

• ChemBase ID: 297698
• Molecular Formular: C13H21N3O
• Molecular Mass: 235.32534
• Monoisotopic Mass: 235.16846231
• SMILES: CCCCOc1cccc(n1)N1CCNCC1
• Canonical SMILES: CCCCOc1cccc(n1)N1CCNCC1
• InChI: InChI=1S/C13H21N3O/c1-2-3-11-17-13-6-4-5-12(15-13)16-9-7-14-8-10-16/h4-6,14H,2-3,7-11H2,1H3
• InChIKey: PPOHEYKESQFZEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-butoxypyridin-2-yl)piperazine
• IUPAC Traditional name: 1-(6-butoxypyridin-2-yl)piperazine
• Synonyms: 1-(6-n-Butoxy-2-pyridyl)piperazine; 1-(6-正丁氧基-2-吡啶基)哌嗪

Database IDs

• CAS Number: 902837-07-4
• MDL Number: MFCD08061085
• PubChem SID: 180683229
• PubChem CID: 28054514

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2773641
• LogD (pH = 7.4): 1.2911996
• Log P: 2.6828318
• Molar Refractivity: 70.0489 cm^3
• Polarizability: 26.778566 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 5
• 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