4-(azetidin-3-yloxy)-6-chloropyrimidine

• ChemBase ID: 46102
• Molecular Formular: C7H8ClN3O
• Molecular Mass: 185.61092
• Monoisotopic Mass: 185.03558957
• SMILES: c1(ncnc(c1)Cl)OC1CNC1
• Canonical SMILES: Clc1ncnc(c1)OC1CNC1
• InChI: InChI=1S/C7H8ClN3O/c8-6-1-7(11-4-10-6)12-5-2-9-3-5/h1,4-5,9H,2-3H2
• InChIKey: AXZLAPPSEJELCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azetidin-3-yloxy)-6-chloropyrimidine
• IUPAC Traditional name: 4-(azetidin-3-yloxy)-6-chloropyrimidine
• Synonyms: 4-(3-Azetidinyloxy)-6-chloropyrimidine

Database IDs

• MDL Number: MFCD13559990
• PubChem SID: 162050865
• PubChem CID: 53409889

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9327971
• LogD (pH = 7.4): -0.24421947
• Log P: 0.83458227
• Molar Refractivity: 45.7907 cm^3
• Polarizability: 17.543861 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false