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889676-35-1 molecular structure
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4-[(5-bromopyridin-3-yl)sulfonyl]morpholine

ChemBase ID: 87605
Molecular Formular: C9H11BrN2O3S
Molecular Mass: 307.16424
Monoisotopic Mass: 305.96737522
SMILES and InChIs

SMILES:
n1cc(cc(c1)Br)S(=O)(=O)N1CCOCC1
Canonical SMILES:
Brc1cncc(c1)S(=O)(=O)N1CCOCC1
InChI:
InChI=1S/C9H11BrN2O3S/c10-8-5-9(7-11-6-8)16(13,14)12-1-3-15-4-2-12/h5-7H,1-4H2
InChIKey:
GIMCCYOGOYDJFI-UHFFFAOYSA-N

Cite this record

CBID:87605 http://www.chembase.cn/molecule-87605.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(5-bromopyridin-3-yl)sulfonyl]morpholine
IUPAC Traditional name
4-(5-bromopyridin-3-ylsulfonyl)morpholine
Synonyms
3-Bromo-5-(morpholin-4-ylsulphonyl)pyridine
4-[(5-Bromopyridin-3-yl)sulphonyl]morpholine 95%
4-((5-Bromopyridin-3-yl)sulfonyl)morpholine
CAS Number
889676-35-1
MDL Number
MFCD08436023
PubChem SID
162074645
PubChem CID
25307198

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25307198 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.35920814  LogD (pH = 7.4) 0.35920846 
Log P 0.35920846  Molar Refractivity 62.5497 cm3
Polarizability 25.082115 Å3 Polar Surface Area 59.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
188-190°C expand Show data source
Storage Warning
Irritant/Keep Cold 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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