[6-(4-methylpiperazin-1-yl)pyridin-3-yl]methanamine

• ChemBase ID: 48570
• Molecular Formular: C11H18N4
• Molecular Mass: 206.28742
• Monoisotopic Mass: 206.1531466
• SMILES: N1(c2ncc(cc2)CN)CCN(CC1)C
• Canonical SMILES: NCc1ccc(nc1)N1CCN(CC1)C
• InChI: InChI=1S/C11H18N4/c1-14-4-6-15(7-5-14)11-3-2-10(8-12)9-13-11/h2-3,9H,4-8,12H2,1H3
• InChIKey: LEEMWOGHWCDUKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(4-methylpiperazin-1-yl)pyridin-3-yl]methanamine
• IUPAC Traditional name: [6-(4-methylpiperazin-1-yl)pyridin-3-yl]methanamine
• Synonyms: [6-(4-Methyl-1-piperazinyl)-3-pyridinyl]-methanamine; [6-(4-methylpiperazin-1-yl)pyridin-3-yl]methylamine

Database IDs

• MDL Number: MFCD08729232
• PubChem SID: 162053333
• PubChem CID: 16227668

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.5527887
• LogD (pH = 7.4): -1.802523
• Log P: 0.4309628
• Molar Refractivity: 63.1667 cm^3
• Polarizability: 23.943327 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): -0.469

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%