2-(piperazin-1-yl)pyrimidin-5-ol

• ChemBase ID: 293940
• Molecular Formular: C8H12N4O
• Molecular Mass: 180.20708
• Monoisotopic Mass: 180.10111102
• SMILES: Oc1cnc(N2CCNCC2)nc1
• Canonical SMILES: Oc1cnc(nc1)N1CCNCC1
• InChI: InChI=1S/C8H12N4O/c13-7-5-10-8(11-6-7)12-3-1-9-2-4-12/h5-6,9,13H,1-4H2
• InChIKey: QLKRAKYZQCJDSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)pyrimidin-5-ol
• IUPAC Traditional name: 2-(piperazin-1-yl)pyrimidin-5-ol
• Synonyms: 2-(Piperazin-1-yl)pyrimidin-5-ol

Database IDs

• CAS Number: 55745-85-2
• PubChem SID: 180679471
• PubChem CID: 34180809

CALCULATED PROPERTIES

• Acid pKa: 9.481189
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9200137
• LogD (pH = 7.4): -1.3182356
• Log P: -0.31487578
• Molar Refractivity: 49.8332 cm^3
• Polarizability: 18.471289 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%