4,6-dichloro-2-(piperidin-1-yl)pyrimidine

• ChemBase ID: 797105
• Molecular Formular: C9H11Cl2N3
• Molecular Mass: 232.10974
• Monoisotopic Mass: 231.03300273
• SMILES: c1c(nc(nc1Cl)N1CCCCC1)Cl
• Canonical SMILES: Clc1nc(nc(c1)Cl)N1CCCCC1
• InChI: InChI=1S/C9H11Cl2N3/c10-7-6-8(11)13-9(12-7)14-4-2-1-3-5-14/h6H,1-5H2
• InChIKey: VPXXDXQRYCWVSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-(piperidin-1-yl)pyrimidine
• IUPAC Traditional name: 4,6-dichloro-2-(piperidin-1-yl)pyrimidine
• Synonyms: 4,6-Dichloro-2-(piperidin-1-yl)pyriMidine; 2-(PIPERIDIN-1-YL)-4,6-DICHLOROPYRIMIDINE

Database IDs

• CAS Number: 34014-51-2; 7038-67-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3353717
• LogD (pH = 7.4): 3.335375
• Log P: 3.335375
• Molar Refractivity: 60.9711 cm^3
• Polarizability: 22.10309 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%