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56639-48-6 molecular structure
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(1S)-1-(4-iodophenyl)ethan-1-amine

ChemBase ID: 797035
Molecular Formular: C8H10IN
Molecular Mass: 247.07617
Monoisotopic Mass: 246.98579733
SMILES and InChIs

SMILES:
[C@@H](C)(N)c1ccc(cc1)I
Canonical SMILES:
C[C@@H](c1ccc(cc1)I)N
InChI:
InChI=1S/C8H10IN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/t6-/m0/s1
InChIKey:
HLCLTOJXMUXWQW-LURJTMIESA-N

Cite this record

CBID:797035 http://www.chembase.cn/molecule-797035.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-1-(4-iodophenyl)ethan-1-amine
IUPAC Traditional name
(1S)-1-(4-iodophenyl)ethanamine
Synonyms
(S)-1-(4-Iodophenyl)ethanaMine
CAS Number
56639-48-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O5467 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O5467 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) -0.5592756  LogD (pH = 7.4) 0.22549163 
Log P 2.4445338  Molar Refractivity 52.3127 cm3
Polarizability 20.583168 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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