2-(azetidin-1-yl)-5-bromopyrimidine

• ChemBase ID: 66886
• Molecular Formular: C7H8BrN3
• Molecular Mass: 214.06252
• Monoisotopic Mass: 212.99015927
• SMILES: c1(ncc(cn1)Br)N1CCC1
• Canonical SMILES: Brc1cnc(nc1)N1CCC1
• InChI: InChI=1S/C7H8BrN3/c8-6-4-9-7(10-5-6)11-2-1-3-11/h4-5H,1-3H2
• InChIKey: OOQMJOASAODMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azetidin-1-yl)-5-bromopyrimidine
• IUPAC Traditional name: 2-(azetidin-1-yl)-5-bromopyrimidine
• Synonyms: 2-Azetidin-1-yl-5-bromopyrimidine

Database IDs

• CAS Number: 850349-22-3
• MDL Number: MFCD08706083
• PubChem SID: 162032622
• PubChem CID: 17749937

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4935521
• LogD (pH = 7.4): 1.4937502
• Log P: 1.4937527
• Molar Refractivity: 47.6161 cm^3
• Polarizability: 17.387789 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%