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957063-06-8 molecular structure
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4-(5-bromopyridine-2-carbonyl)morpholine

ChemBase ID: 90116
Molecular Formular: C10H11BrN2O2
Molecular Mass: 271.11054
Monoisotopic Mass: 270.0003896
SMILES and InChIs

SMILES:
N1(C(=O)c2ncc(cc2)Br)CCOCC1
Canonical SMILES:
Brc1ccc(nc1)C(=O)N1CCOCC1
InChI:
InChI=1S/C10H11BrN2O2/c11-8-1-2-9(12-7-8)10(14)13-3-5-15-6-4-13/h1-2,7H,3-6H2
InChIKey:
WTHVKZJDIPQZNG-UHFFFAOYSA-N

Cite this record

CBID:90116 http://www.chembase.cn/molecule-90116.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(5-bromopyridine-2-carbonyl)morpholine
IUPAC Traditional name
4-(5-bromopyridine-2-carbonyl)morpholine
Synonyms
5-Bromo-2-(morpholin-4-ylcarbonyl)pyridine
(5-Bromopyridin-2-yl)(morpholin-4-yl)methanone
4-[(5-Bromopyridin-2-yl)carbonyl]morpholine
CAS Number
957063-06-8
MDL Number
MFCD09878428
PubChem SID
162076971
PubChem CID
26967019

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 26967019 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.989668  LogD (pH = 7.4) 0.9896683 
Log P 0.9896683  Molar Refractivity 59.0982 cm3
Polarizability 22.550991 Å3 Polar Surface Area 42.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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