tert-butyl 3-[(5-bromopyrimidin-2-yl)oxy]pyrrolidine-1-carboxylate

• ChemBase ID: 66612
• Molecular Formular: C13H18BrN3O3
• Molecular Mass: 344.20432
• Monoisotopic Mass: 343.05315345
• SMILES: N1(CC(CC1)Oc1ncc(cn1)Br)C(=O)OC(C)(C)C
• Canonical SMILES: Brc1cnc(nc1)OC1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H18BrN3O3/c1-13(2,3)20-12(18)17-5-4-10(8-17)19-11-15-6-9(14)7-16-11/h6-7,10H,4-5,8H2,1-3H3
• InChIKey: YXZOAKWTRYIIPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[(5-bromopyrimidin-2-yl)oxy]pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-[(5-bromopyrimidin-2-yl)oxy]pyrrolidine-1-carboxylate
• Synonyms: 1-Boc-3-(5-Bromopyrimidin-2-yloxy)pyrrolidine

Database IDs

• CAS Number: 914347-79-8
• MDL Number: MFCD08460369
• PubChem SID: 162032349
• PubChem CID: 23115998

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2065935
• LogD (pH = 7.4): 2.2065942
• Log P: 2.2065942
• Molar Refractivity: 77.0404 cm^3
• Polarizability: 29.937138 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%