4-(piperazin-1-yl)pyrimidine

• ChemBase ID: 288871
• Molecular Formular: C8H12N4
• Molecular Mass: 164.20768
• Monoisotopic Mass: 164.1061964
• SMILES: c1(N2CCNCC2)ncncc1
• Canonical SMILES: N1CCN(CC1)c1ccncn1
• InChI: InChI=1S/C8H12N4/c1-2-10-7-11-8(1)12-5-3-9-4-6-12/h1-2,7,9H,3-6H2
• InChIKey: CBQYFXRCWSZCQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazin-1-yl)pyrimidine
• IUPAC Traditional name: 4-(piperazin-1-yl)pyrimidine
• Synonyms: 4-(Piperazin-1-yl)pyrimidine

Database IDs

• CAS Number: 51047-52-0
• PubChem SID: 180674402
• PubChem CID: 18321137

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9049191
• LogD (pH = 7.4): -1.1594751
• Log P: 0.21630849
• Molar Refractivity: 48.2198 cm^3
• Polarizability: 17.83704 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%