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45791-36-4 molecular structure
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(1R)-1-(4-bromophenyl)ethan-1-amine

ChemBase ID: 796104
Molecular Formular: C8H10BrN
Molecular Mass: 200.0757
Monoisotopic Mass: 198.99966133
SMILES and InChIs

SMILES:
[C@H](C)(N)c1ccc(cc1)Br
Canonical SMILES:
C[C@H](c1ccc(cc1)Br)N
InChI:
InChI=1S/C8H10BrN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/t6-/m1/s1
InChIKey:
SOZMSEPDYJGBEK-ZCFIWIBFSA-N

Cite this record

CBID:796104 http://www.chembase.cn/molecule-796104.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-1-(4-bromophenyl)ethan-1-amine
IUPAC Traditional name
(1R)-1-(4-bromophenyl)ethanamine
Synonyms
(R)-1-(4-BroMophenyl)ethanaMine
CAS Number
45791-36-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O1447 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O1447 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.71927756  LogD (pH = 7.4) 0.06774434 
Log P 2.2843418  Molar Refractivity 46.573 cm3
Polarizability 18.251343 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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