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14108-76-0 molecular structure
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ethyl 2-[(4-iodophenyl)amino]acetate

ChemBase ID: 91925
Molecular Formular: C10H12INO2
Molecular Mass: 305.11225
Monoisotopic Mass: 304.99127663
SMILES and InChIs

SMILES:
Ic1ccc(cc1)NCC(=O)OCC
Canonical SMILES:
CCOC(=O)CNc1ccc(cc1)I
InChI:
InChI=1S/C10H12INO2/c1-2-14-10(13)7-12-9-5-3-8(11)4-6-9/h3-6,12H,2,7H2,1H3
InChIKey:
VEMDCCDETKYAEB-UHFFFAOYSA-N

Cite this record

CBID:91925 http://www.chembase.cn/molecule-91925.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-[(4-iodophenyl)amino]acetate
IUPAC Traditional name
ethyl 2-[(4-iodophenyl)amino]acetate
Synonyms
Ethyl 2-(4-iodoanilino)acetate
Ethyl [(4-iodophenyl)amino]acetate 97%
CAS Number
14108-76-0
MDL Number
MFCD00176764
PubChem SID
162078623
PubChem CID
689360

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR8095 external link Add to cart Please log in.
Data Source Data ID
PubChem 689360 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.204714  H Acceptors
H Donor LogD (pH = 5.5) 2.3555536 
LogD (pH = 7.4) 2.3556526  Log P 2.3556538 
Molar Refractivity 65.2166 cm3 Polarizability 24.792152 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
84-86°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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