5-chloro-2-(piperidin-4-yl)pyrimidine

• ChemBase ID: 803793
• Molecular Formular: C9H12ClN3
• Molecular Mass: 197.66468
• Monoisotopic Mass: 197.07197508
• SMILES: c1(cnc(nc1)C1CCNCC1)Cl
• Canonical SMILES: Clc1cnc(nc1)C1CCNCC1
• InChI: InChI=1S/C9H12ClN3/c10-8-5-12-9(13-6-8)7-1-3-11-4-2-7/h5-7,11H,1-4H2
• InChIKey: MZFILKOHQHVLSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(piperidin-4-yl)pyrimidine
• IUPAC Traditional name: 5-chloro-2-(piperidin-4-yl)pyrimidine
• Synonyms: 5-CHLORO-2-(PIPERIDIN-4-YL)PYRIMIDINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1933138
• LogD (pH = 7.4): -1.2910831
• Log P: 1.1351404
• Molar Refractivity: 52.5831 cm^3
• Polarizability: 20.372494 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%