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885952-21-6 molecular structure
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4-(benzyloxy)-5-bromo-2-(pyrrolidin-1-yl)pyrimidine

ChemBase ID: 296493
Molecular Formular: C15H16BrN3O
Molecular Mass: 334.21104
Monoisotopic Mass: 333.04767415
SMILES and InChIs

SMILES:
c1ccc(cc1)COc1c(cnc(n1)N1CCCC1)Br
Canonical SMILES:
Brc1cnc(nc1OCc1ccccc1)N1CCCC1
InChI:
InChI=1S/C15H16BrN3O/c16-13-10-17-15(19-8-4-5-9-19)18-14(13)20-11-12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9,11H2
InChIKey:
ZPBDALDYEJGXNL-UHFFFAOYSA-N

Cite this record

CBID:296493 http://www.chembase.cn/molecule-296493.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(benzyloxy)-5-bromo-2-(pyrrolidin-1-yl)pyrimidine
IUPAC Traditional name
4-(benzyloxy)-5-bromo-2-(pyrrolidin-1-yl)pyrimidine
Synonyms
4-Benzyloxy-5-bromo-2-(1-pyrrolidinyl)pyrimidine
4-苄氧基-5-溴-2-(1-吡咯基)嘧啶
CAS Number
885952-21-6
MDL Number
MFCD06798238
PubChem SID
180682024
PubChem CID
42553047

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 42553047 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.166896  LogD (pH = 7.4) 4.1723056 
Log P 4.1723747  Molar Refractivity 83.65 cm3
Polarizability 31.204115 Å3 Polar Surface Area 38.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
105-108°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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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