4-(piperidin-4-yl)pyrimidine

• ChemBase ID: 309886
• Molecular Formular: C9H13N3
• Molecular Mass: 163.21962
• Monoisotopic Mass: 163.11094743
• SMILES: n1c(C2CCNCC2)ccnc1
• Canonical SMILES: N1CCC(CC1)c1ccncn1
• InChI: InChI=1S/C9H13N3/c1-4-10-5-2-8(1)9-3-6-11-7-12-9/h3,6-8,10H,1-2,4-5H2
• InChIKey: NXWUMAKDYWLFIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-4-yl)pyrimidine
• IUPAC Traditional name: 4-(piperidin-4-yl)pyrimidine
• Synonyms: 4-(PIPERIDIN-4-YL)PYRIMIDINE; 4-(4-piperidinyl)pyrimidine

Database IDs

• CAS Number: 954220-47-4
• MDL Number: MFCD09756530

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.930989
• LogD (pH = 7.4): -2.1805427
• Log P: 0.28468353
• Molar Refractivity: 47.7454 cm^3
• Polarizability: 18.46399 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%