4-[3-(aminomethyl)pyridin-2-yl]piperazin-2-one

• ChemBase ID: 48442
• Molecular Formular: C10H14N4O
• Molecular Mass: 206.24436
• Monoisotopic Mass: 206.11676109
• SMILES: N1(c2c(CN)cccn2)CC(=O)NCC1
• Canonical SMILES: NCc1cccnc1N1CCNC(=O)C1
• InChI: InChI=1S/C10H14N4O/c11-6-8-2-1-3-13-10(8)14-5-4-12-9(15)7-14/h1-3H,4-7,11H2,(H,12,15)
• InChIKey: OEDSBTCNTNAZAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(aminomethyl)pyridin-2-yl]piperazin-2-one
• IUPAC Traditional name: 4-[3-(aminomethyl)pyridin-2-yl]piperazin-2-one
• Synonyms: 4-[3-(Aminomethyl)-2-pyridinyl]-2-piperazinone

Database IDs

• MDL Number: MFCD09730456
• PubChem SID: 162053205
• PubChem CID: 16783741

CALCULATED PROPERTIES

• Acid pKa: 13.974913
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5466096
• LogD (pH = 7.4): -2.0363002
• Log P: -0.692965
• Molar Refractivity: 57.9511 cm^3
• Polarizability: 21.786858 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false