1-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-2-amine trihydrochloride

• ChemBase ID: 261262
• Molecular Formular: C11H22Cl3N5
• Molecular Mass: 330.68488
• Monoisotopic Mass: 329.09407877
• SMILES: c1(N2CCN(CC2)CC(N)C)ncccn1.Cl.Cl.Cl
• Canonical SMILES: CC(CN1CCN(CC1)c1ncccn1)N.Cl.Cl.Cl
• InChI: InChI=1S/C11H19N5.3ClH/c1-10(12)9-15-5-7-16(8-6-15)11-13-3-2-4-14-11;;;/h2-4,10H,5-9,12H2,1H3;3*1H
• InChIKey: AYYAIEKTXLLMKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-2-amine trihydrochloride
• IUPAC Traditional name: 1-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-2-amine trihydrochloride
• Synonyms: 1-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-2-amine trihydrochloride

Database IDs

• MDL Number: MFCD12912838
• PubChem SID: 164317172
• PubChem CID: 45791757

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.972007
• LogD (pH = 7.4): -1.8491147
• Log P: 0.30327612
• Molar Refractivity: 65.5156 cm^3
• Polarizability: 24.891912 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 0.257

Product Information

• Purity: 95%