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885952-23-8 molecular structure
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4-[4-(benzyloxy)-5-bromopyrimidin-2-yl]morpholine

ChemBase ID: 296352
Molecular Formular: C15H16BrN3O2
Molecular Mass: 350.21044
Monoisotopic Mass: 349.04258877
SMILES and InChIs

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

Cite this record

CBID:296352 http://www.chembase.cn/molecule-296352.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
885952-23-8
MDL Number
MFCD06798240
PubChem SID
180681883
PubChem CID
42552971

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 42552971 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.543139  LogD (pH = 7.4) 3.5480144 
Log P 3.5480769  Molar Refractivity 85.1835 cm3
Polarizability 31.950329 Å3 Polar Surface Area 47.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
114-116°C expand Show data source
TSCA Listed
expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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