1-[4-(3-amino-6-methoxypyridin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 267673
• Molecular Formular: C12H18N4O2
• Molecular Mass: 250.29692
• Monoisotopic Mass: 250.14297584
• SMILES: c1(nc(ccc1N)OC)N1CCN(C(=O)C)CC1
• Canonical SMILES: COc1ccc(c(n1)N1CCN(CC1)C(=O)C)N
• InChI: InChI=1S/C12H18N4O2/c1-9(17)15-5-7-16(8-6-15)12-10(13)3-4-11(14-12)18-2/h3-4H,5-8,13H2,1-2H3
• InChIKey: SLSGBZVKCWAPAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-amino-6-methoxypyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(3-amino-6-methoxypyridin-2-yl)piperazin-1-yl]ethanone
• Synonyms: 1-[4-(3-amino-6-methoxypyridin-2-yl)piperazin-1-yl]ethan-1-one

Database IDs

• MDL Number: MFCD16547613
• PubChem SID: 164323583
• PubChem CID: 47003077

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.07059257
• LogD (pH = 7.4): 0.13900165
• Log P: 0.13994901
• Molar Refractivity: 70.4416 cm^3
• Polarizability: 25.792337 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.748

Product Information

• Purity: 95%