4-[4-(benzyloxy)-5-bromopyrimidin-2-yl]morpholine

• ChemBase ID: 296352
• Molecular Formular: C15H16BrN3O2
• Molecular Mass: 350.21044
• Monoisotopic Mass: 349.04258877
• SMILES: c1ccc(cc1)COc1c(cnc(n1)N1CCOCC1)Br
• Canonical SMILES: Brc1cnc(nc1OCc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C15H16BrN3O2/c16-13-10-17-15(19-6-8-20-9-7-19)18-14(13)21-11-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2
• InChIKey: DMIIRAXOFYSJQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(benzyloxy)-5-bromopyrimidin-2-yl]morpholine
• IUPAC Traditional name: 4-[4-(benzyloxy)-5-bromopyrimidin-2-yl]morpholine
• Synonyms: 4-(4-Benzyloxy-5-bromo-2-pyrimidinyl)morpholine; 4-(4-苄氧基-5-溴-2-嘧啶基)吗啉

Database IDs

• CAS Number: 885952-23-8
• MDL Number: MFCD06798240
• PubChem SID: 180681883
• PubChem CID: 42552971

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.543139
• LogD (pH = 7.4): 3.5480144
• Log P: 3.5480769
• Molar Refractivity: 85.1835 cm^3
• Polarizability: 31.950329 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%