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54231-38-8 molecular structure
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4-(3-bromopyridin-2-yl)morpholine

ChemBase ID: 92117
Molecular Formular: C9H11BrN2O
Molecular Mass: 243.10044
Monoisotopic Mass: 242.00547498
SMILES and InChIs

SMILES:
N1(c2ncccc2Br)CCOCC1
Canonical SMILES:
Brc1cccnc1N1CCOCC1
InChI:
InChI=1S/C9H11BrN2O/c10-8-2-1-3-11-9(8)12-4-6-13-7-5-12/h1-3H,4-7H2
InChIKey:
KNRTVUQBSODXMC-UHFFFAOYSA-N

Cite this record

CBID:92117 http://www.chembase.cn/molecule-92117.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-bromopyridin-2-yl)morpholine
IUPAC Traditional name
4-(3-bromopyridin-2-yl)morpholine
Synonyms
3-Bromo-2-(4-morpholino)pyridine
CAS Number
54231-38-8
MDL Number
MFCD00498942
PubChem SID
162078815
PubChem CID
16414232

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16414232 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9335009  LogD (pH = 7.4) 2.0072937 
Log P 2.008327  Molar Refractivity 55.3405 cm3
Polarizability 20.767029 Å3 Polar Surface Area 25.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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