1-{4-[(6-aminopyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 244414
• Molecular Formular: C12H18N4O
• Molecular Mass: 234.29752
• Monoisotopic Mass: 234.14806122
• SMILES: N1(C(=O)C)CCN(Cc2nc(N)ccc2)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1cccc(n1)N
• InChI: InChI=1S/C12H18N4O/c1-10(17)16-7-5-15(6-8-16)9-11-3-2-4-12(13)14-11/h2-4H,5-9H2,1H3,(H2,13,14)
• InChIKey: FTOKLKRJNPGFEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(6-aminopyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(6-aminopyridin-2-yl)methyl]piperazin-1-yl}ethanone
• Synonyms: 1-{4-[(6-aminopyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one

Database IDs

• MDL Number: MFCD22628524
• PubChem SID: 164300324
• PubChem CID: 71683243

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1179408
• LogD (pH = 7.4): -0.40613055
• Log P: -0.38201246
• Molar Refractivity: 67.2568 cm^3
• Polarizability: 25.465586 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.354

Product Information

• Purity: 95%