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

• ChemBase ID: 273944
• Molecular Formular: C11H19Cl2N5O
• Molecular Mass: 308.20746
• Monoisotopic Mass: 307.09666561
• SMILES: N1(C(=O)CCN)CCN(c2nccnc2)CC1.Cl.Cl
• Canonical SMILES: NCCC(=O)N1CCN(CC1)c1nccnc1.Cl.Cl
• InChI: InChI=1S/C11H17N5O.2ClH/c12-2-1-11(17)16-7-5-15(6-8-16)10-9-13-3-4-14-10;;/h3-4,9H,1-2,5-8,12H2;2*1H
• InChIKey: ZGWACIUGOYERQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18785581
• PubChem SID: 164329854
• PubChem CID: 54592981

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.30686
• LogD (pH = 7.4): -3.084016
• Log P: -1.3727008
• Molar Refractivity: 64.8667 cm^3
• Polarizability: 24.5912 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -0.555

Product Information

• Purity: 95%