5-bromo-2-(pyrrolidin-3-yloxy)pyrimidine

• ChemBase ID: 66613
• Molecular Formular: C8H10BrN3O
• Molecular Mass: 244.0885
• Monoisotopic Mass: 243.00072396
• SMILES: c1(ncc(cn1)Br)OC1CNCC1
• Canonical SMILES: Brc1cnc(nc1)OC1CNCC1
• InChI: InChI=1S/C8H10BrN3O/c9-6-3-11-8(12-4-6)13-7-1-2-10-5-7/h3-4,7,10H,1-2,5H2
• InChIKey: OJLUWWFOZOXWOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(pyrrolidin-3-yloxy)pyrimidine
• IUPAC Traditional name: 5-bromo-2-(pyrrolidin-3-yloxy)pyrimidine
• Synonyms: 5-Bromo-2-(pyrrolidin-3-yloxy)pyrimidine

Database IDs

• CAS Number: 914347-82-3
• MDL Number: MFCD08460370
• PubChem SID: 162032350
• PubChem CID: 44558607

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3008046
• LogD (pH = 7.4): -1.6831379
• Log P: 0.9234013
• Molar Refractivity: 52.0453 cm^3
• Polarizability: 20.306519 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

Product Information

• Purity: 95+%