2-chloro-4-(piperidin-1-yl)pyrimidine

• ChemBase ID: 294249
• Molecular Formular: C9H12ClN3
• Molecular Mass: 197.66468
• Monoisotopic Mass: 197.07197508
• SMILES: Clc1nccc(N2CCCCC2)n1
• Canonical SMILES: Clc1nccc(n1)N1CCCCC1
• InChI: InChI=1S/C9H12ClN3/c10-9-11-5-4-8(12-9)13-6-2-1-3-7-13/h4-5H,1-3,6-7H2
• InChIKey: KYWPHKLNTWDUPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(piperidin-1-yl)pyrimidine
• IUPAC Traditional name: 2-chloro-4-(piperidin-1-yl)pyrimidine
• Synonyms: 2-Chloro-4-(piperidin-1-yl)pyrimidine; 2-CHLORO-4-PIPERIDIN-1-YL-PYRIMIDINE; (2-CHLOROPYRIMIDIN-4-YL)PIPERIDINE

Database IDs

• CAS Number: 5429-00-5
• PubChem SID: 180679780
• PubChem CID: 224663

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5106592
• LogD (pH = 7.4): 2.511147
• Log P: 2.5111532
• Molar Refractivity: 55.105 cm^3
• Polarizability: 20.167362 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%