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

• ChemBase ID: 92258
• Molecular Formular: C10H15N3
• Molecular Mass: 177.2462
• Monoisotopic Mass: 177.1265975
• SMILES: N1(c2cccc(n2)C)CCNCC1
• Canonical SMILES: Cc1cccc(n1)N1CCNCC1
• InChI: InChI=1S/C10H15N3/c1-9-3-2-4-10(12-9)13-7-5-11-6-8-13/h2-4,11H,5-8H2,1H3
• InChIKey: VOSMEFSBAHULFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methylpyridin-2-yl)piperazine
• IUPAC Traditional name: 1-(6-methylpyridin-2-yl)piperazine
• Synonyms: 1-(6-methylpyridin-2-yl)piperazine; 1-(6-Methylpyrid-2-yl)]piperazine 97%

Database IDs

• CAS Number: 55745-89-6
• MDL Number: MFCD01320891
• PubChem SID: 162078956
• PubChem CID: 2736946

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1711566
• LogD (pH = 7.4): -0.35790393
• Log P: 1.0535166
• Molar Refractivity: 53.9901 cm^3
• Polarizability: 20.501102 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112-114°C/0.1mm
• Hydrophobicity(logP): 0.632

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%