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698357-45-8 molecular structure
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2-{2-[(2,6-dichloro-4-hydroxyphenyl)amino]phenyl}-N,N-dimethylacetamide

ChemBase ID: 167069
Molecular Formular: C16H16Cl2N2O2
Molecular Mass: 339.21644
Monoisotopic Mass: 338.05888312
SMILES and InChIs

SMILES:
c1c(c(c(cc1O)Cl)Nc1c(cccc1)CC(=O)N(C)C)Cl
Canonical SMILES:
Oc1cc(Cl)c(c(c1)Cl)Nc1ccccc1CC(=O)N(C)C
InChI:
InChI=1S/C16H16Cl2N2O2/c1-20(2)15(22)7-10-5-3-4-6-14(10)19-16-12(17)8-11(21)9-13(16)18/h3-6,8-9,19,21H,7H2,1-2H3
InChIKey:
PHEVCOKHWYKTOS-UHFFFAOYSA-N

Cite this record

CBID:167069 http://www.chembase.cn/molecule-167069.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{2-[(2,6-dichloro-4-hydroxyphenyl)amino]phenyl}-N,N-dimethylacetamide
IUPAC Traditional name
2-{2-[(2,6-dichloro-4-hydroxyphenyl)amino]phenyl}-N,N-dimethylacetamide
Synonyms
2-[(2,6-Dichloro-4-hydroxyphenyl)amino]-N,N-dimethyl-benzeneacetamide
2-[2-(2',6'-Dichloro-4'-hydroxphenylamino)phenyl]-N,N-dimethylacetamide
CAS Number
698357-45-8
PubChem SID
162261202
PubChem CID
71315968

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D434620 external link Add to cart
PubChem 71315968 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 71315968 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.611577  H Acceptors
H Donor LogD (pH = 5.5) 3.595519 
LogD (pH = 7.4) 3.5701091  Log P 3.5958533 
Molar Refractivity 89.0579 cm3 Polarizability 34.02097 Å3
Polar Surface Area 52.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Pale Violet Solid expand Show data source
Melting Point
237°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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