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347324-26-9 molecular structure
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3-bromo-4-(morpholin-4-yl)aniline

ChemBase ID: 290500
Molecular Formular: C10H13BrN2O
Molecular Mass: 257.12702
Monoisotopic Mass: 256.02112505
SMILES and InChIs

SMILES:
Nc1ccc(N2CCOCC2)c(Br)c1
Canonical SMILES:
Nc1ccc(c(c1)Br)N1CCOCC1
InChI:
InChI=1S/C10H13BrN2O/c11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13/h1-2,7H,3-6,12H2
InChIKey:
IWWZCFFYGZRVHR-UHFFFAOYSA-N

Cite this record

CBID:290500 http://www.chembase.cn/molecule-290500.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-4-(morpholin-4-yl)aniline
IUPAC Traditional name
3-bromo-4-(morpholin-4-yl)aniline
Synonyms
3-Bromo-4-morpholinoaniline
(3-bromo-4-morpholin-4-ylphenyl)amine
CAS Number
347324-26-9
MDL Number
MFCD02081966
PubChem SID
180676031
PubChem CID
675072

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 675072 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.654887  LogD (pH = 7.4) 1.8004012 
Log P 1.8026159  Molar Refractivity 61.8843 cm3
Polarizability 22.75553 Å3 Polar Surface Area 38.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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