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

• ChemBase ID: 804861
• Molecular Formular: C8H10ClN3
• Molecular Mass: 183.6381
• Monoisotopic Mass: 183.05632502
• SMILES: c1c(nc(nc1)N1CCCC1)Cl
• Canonical SMILES: Clc1ccnc(n1)N1CCCC1
• InChI: InChI=1S/C8H10ClN3/c9-7-3-4-10-8(11-7)12-5-1-2-6-12/h3-4H,1-2,5-6H2
• InChIKey: ZJLJJVGPLBMEPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-2-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 4-CHLORO-2-(PYRROLIDIN-1-YL)PYRIMIDINE

CALCULATED PROPERTIES

• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0650876
• LogD (pH = 7.4): 2.0665658
• Log P: 2.0665846
• Molar Refractivity: 50.504 cm^3
• Polarizability: 18.2778 Å^3

PROPERTIES

Product Information

• Purity: 98%