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

• ChemBase ID: 247286
• Molecular Formular: C9H12ClN3
• Molecular Mass: 197.66468
• Monoisotopic Mass: 197.07197508
• SMILES: n1c(N2CCCCC2)nccc1Cl
• Canonical SMILES: Clc1ccnc(n1)N1CCCCC1
• InChI: InChI=1S/C9H12ClN3/c10-8-4-5-11-9(12-8)13-6-2-1-3-7-13/h4-5H,1-3,6-7H2
• InChIKey: DFNTXDDYVXGSLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(piperidin-1-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-2-(piperidin-1-yl)pyrimidine
• Synonyms: 4-chloro-2-(piperidin-1-yl)pyrimidine; 4-CHLORO-2-PIPERIDIN-1-YLPYRIMIDINE

Database IDs

• MDL Number: MFCD00234559
• PubChem SID: 164303196
• PubChem CID: 817346

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.509656
• LogD (pH = 7.4): 2.5111344
• Log P: 2.5111532
• Molar Refractivity: 55.105 cm^3
• Polarizability: 20.110441 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.013

Product Information

• Purity: 95%; 98%