4-[(6-aminopyridin-3-yl)methyl]piperazin-2-one

• ChemBase ID: 246554
• Molecular Formular: C10H14N4O
• Molecular Mass: 206.24436
• Monoisotopic Mass: 206.11676109
• SMILES: N1(CC(=O)NCC1)Cc1cnc(N)cc1
• Canonical SMILES: O=C1NCCN(C1)Cc1ccc(nc1)N
• InChI: InChI=1S/C10H14N4O/c11-9-2-1-8(5-13-9)6-14-4-3-12-10(15)7-14/h1-2,5H,3-4,6-7H2,(H2,11,13)(H,12,15)
• InChIKey: UORNSFLABILTOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-aminopyridin-3-yl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-[(6-aminopyridin-3-yl)methyl]piperazin-2-one
• Synonyms: 4-[(6-aminopyridin-3-yl)methyl]piperazin-2-one

Database IDs

• MDL Number: MFCD16689327
• PubChem SID: 164302464
• PubChem CID: 62183381

CALCULATED PROPERTIES

• Acid pKa: 14.000168
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.444842
• LogD (pH = 7.4): -0.8289659
• Log P: -0.81430644
• Molar Refractivity: 58.2922 cm^3
• Polarizability: 21.78824 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.289

Product Information

• Purity: 95%