4-[4-(pyrimidin-2-yl)piperazin-1-yl]butan-1-ol

• ChemBase ID: 271102
• Molecular Formular: C12H20N4O
• Molecular Mass: 236.3134
• Monoisotopic Mass: 236.16371128
• SMILES: c1(N2CCN(CC2)CCCCO)ncccn1
• Canonical SMILES: OCCCCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C12H20N4O/c17-11-2-1-6-15-7-9-16(10-8-15)12-13-4-3-5-14-12/h3-5,17H,1-2,6-11H2
• InChIKey: GIJGPLUNCMJVHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(pyrimidin-2-yl)piperazin-1-yl]butan-1-ol
• IUPAC Traditional name: 4-[4-(pyrimidin-2-yl)piperazin-1-yl]butan-1-ol
• Synonyms: 4-[4-(pyrimidin-2-yl)piperazin-1-yl]butan-1-ol

Database IDs

• MDL Number: MFCD12423040
• PubChem SID: 164327012
• PubChem CID: 10933492

CALCULATED PROPERTIES

• Acid pKa: 15.972566
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4995682
• LogD (pH = 7.4): 0.16899797
• Log P: 0.5709053
• Molar Refractivity: 68.9493 cm^3
• Polarizability: 25.82983 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.046

Product Information

• Purity: 95%