2-(4-methylpiperazin-1-yl)pyridin-3-amine

• ChemBase ID: 41147
• Molecular Formular: C10H16N4
• Molecular Mass: 192.26084
• Monoisotopic Mass: 192.13749653
• SMILES: N1(c2ncccc2N)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncccc1N
• InChI: InChI=1S/C10H16N4/c1-13-5-7-14(8-6-13)10-9(11)3-2-4-12-10/h2-4H,5-8,11H2,1H3
• InChIKey: IFHQJBQZOLOOHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)pyridin-3-amine
• IUPAC Traditional name: 2-(4-methylpiperazin-1-yl)pyridin-3-amine
• Synonyms: 2-(4-Methyl-piperazin-1-yl)-pyridin-3-ylamine; 2-(4-Methylpiperazino)-3-pyridinamine

Database IDs

• CAS Number: 5028-17-1
• MDL Number: MFCD01704018
• PubChem SID: 162045910
• PubChem CID: 199808

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8579178
• LogD (pH = 7.4): 0.12507592
• Log P: 0.4762684
• Molar Refractivity: 59.3937 cm^3
• Polarizability: 21.714054 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114 °C; 112-114°C
• Partition Coefficient: -0.155

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%