3-amino-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 266501
• Molecular Formular: C12H18N4O
• Molecular Mass: 234.29752
• Monoisotopic Mass: 234.14806122
• SMILES: N1(C(=O)CCN)CCN(c2ncccc2)CC1
• Canonical SMILES: NCCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C12H18N4O/c13-5-4-12(17)16-9-7-15(8-10-16)11-3-1-2-6-14-11/h1-3,6H,4-5,7-10,13H2
• InChIKey: YHXOZLILJGXSHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-amino-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• Synonyms: 3-amino-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

Database IDs

• MDL Number: MFCD09726250
• PubChem SID: 164322411
• PubChem CID: 20120953

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.956118
• LogD (pH = 7.4): -1.9082785
• Log P: -0.15502842
• Molar Refractivity: 67.0236 cm^3
• Polarizability: 25.46784 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 0.209

Product Information

• Purity: 95%