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

• ChemBase ID: 796121
• Molecular Formular: C9H12ClN3
• Molecular Mass: 197.66468
• Monoisotopic Mass: 197.07197508
• SMILES: c1c(nc(nc1)CCl)N1CCCC1
• Canonical SMILES: ClCc1nccc(n1)N1CCCC1
• InChI: InChI=1S/C9H12ClN3/c10-7-8-11-4-3-9(12-8)13-5-1-2-6-13/h3-4H,1-2,5-7H2
• InChIKey: BKHHSQPVWCZMBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 2-(chloromethyl)-4-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 2-(ChloroMethyl)-4-(pyrrolidin-1-yl)pyriMidine

Database IDs

• CAS Number: 748733-00-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3102765
• LogD (pH = 7.4): 2.3354256
• Log P: 2.335756
• Molar Refractivity: 54.383 cm^3
• Polarizability: 19.992191 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%