[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methanamine

• ChemBase ID: 48439
• Molecular Formular: C11H18N4
• Molecular Mass: 206.28742
• Monoisotopic Mass: 206.1531466
• SMILES: c1(N2CCN(CC2)C)c(CN)cccn1
• Canonical SMILES: NCc1cccnc1N1CCN(CC1)C
• InChI: InChI=1S/C11H18N4/c1-14-5-7-15(8-6-14)11-10(9-12)3-2-4-13-11/h2-4H,5-9,12H2,1H3
• InChIKey: LUCQKISFLSLQBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methylpiperazin-1-yl)pyridin-3-yl]methanamine
• IUPAC Traditional name: [2-(4-methylpiperazin-1-yl)pyridin-3-yl]methanamine
• Synonyms: [2-(4-methylpiperazin-1-yl)pyridin-3-yl]methanamine; [2-(4-Methyl-1-piperazinyl)-3-pyridinyl]-methanamine

Database IDs

• MDL Number: MFCD09729625
• PubChem SID: 162053202
• PubChem CID: 16782920

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.294545
• LogD (pH = 7.4): -1.2199599
• Log P: 0.4309628
• Molar Refractivity: 63.1667 cm^3
• Polarizability: 23.943546 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.163

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%