4-[5-(aminomethyl)pyridin-2-yl]piperazin-2-one

• ChemBase ID: 48573
• Molecular Formular: C10H14N4O
• Molecular Mass: 206.24436
• Monoisotopic Mass: 206.11676109
• SMILES: N1(c2ncc(cc2)CN)CC(=O)NCC1
• Canonical SMILES: NCc1ccc(nc1)N1CCNC(=O)C1
• InChI: InChI=1S/C10H14N4O/c11-5-8-1-2-9(13-6-8)14-4-3-12-10(15)7-14/h1-2,6H,3-5,7,11H2,(H,12,15)
• InChIKey: WIUSNJGYEQZKFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(aminomethyl)pyridin-2-yl]piperazin-2-one
• IUPAC Traditional name: 4-[5-(aminomethyl)pyridin-2-yl]piperazin-2-one
• Synonyms: 4-[5-(Aminomethyl)-2-pyridinyl]-2-piperazinone

Database IDs

• MDL Number: MFCD09050451
• PubChem SID: 162053336
• PubChem CID: 16777981

CALCULATED PROPERTIES

• Acid pKa: 13.972228
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.684216
• LogD (pH = 7.4): -2.5535836
• Log P: -0.692965
• Molar Refractivity: 57.9511 cm^3
• Polarizability: 21.786648 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