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885952-24-9 molecular structure
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4-(benzyloxy)-5-bromo-2-(4-methylpiperazin-1-yl)pyrimidine

ChemBase ID: 296372
Molecular Formular: C16H19BrN4O
Molecular Mass: 363.25226
Monoisotopic Mass: 362.07422325
SMILES and InChIs

SMILES:
CN1CCN(CC1)c1ncc(c(n1)OCc1ccccc1)Br
Canonical SMILES:
CN1CCN(CC1)c1ncc(c(n1)OCc1ccccc1)Br
InChI:
InChI=1S/C16H19BrN4O/c1-20-7-9-21(10-8-20)16-18-11-14(17)15(19-16)22-12-13-5-3-2-4-6-13/h2-6,11H,7-10,12H2,1H3
InChIKey:
FBCSAWNCWAURAD-UHFFFAOYSA-N

Cite this record

CBID:296372 http://www.chembase.cn/molecule-296372.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(benzyloxy)-5-bromo-2-(4-methylpiperazin-1-yl)pyrimidine
IUPAC Traditional name
4-(benzyloxy)-5-bromo-2-(4-methylpiperazin-1-yl)pyrimidine
Synonyms
4-Benzyloxy-5-bromo-2-(4-methyl-1-piperazinyl)pyrimidine
4-苄氧基-5-溴-2-(4-甲基-1-哌嗪)嘧啶
CAS Number
885952-24-9
MDL Number
MFCD06798241
PubChem SID
180681903
PubChem CID
42552979

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 42552979 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.985846  LogD (pH = 7.4) 3.429513 
Log P 3.6136968  Molar Refractivity 92.1591 cm3
Polarizability 34.559566 Å3 Polar Surface Area 41.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
61-64°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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