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162254552 molecular structure
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sodium 2-{2-[(2H5)phenylamino]phenyl}acetate

ChemBase ID: 160417
Molecular Formular: C14H12NNaO2
Molecular Mass: 249.24035
Monoisotopic Mass: 249.07657291
SMILES and InChIs

SMILES:
c1cccc(c1)Nc1ccccc1CC(=O)[O-].[Na+]
Canonical SMILES:
[O-]C(=O)Cc1ccccc1Nc1ccccc1.[Na+]
InChI:
InChI=1S/C14H13NO2.Na/c16-14(17)10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12;/h1-9,15H,10H2,(H,16,17);/q;+1/p-1
InChIKey:
KZUYUTHJCBYZJK-UHFFFAOYSA-M

Cite this record

CBID:160417 http://www.chembase.cn/molecule-160417.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2-{2-[(2H5)phenylamino]phenyl}acetate
IUPAC Traditional name
sodium 2-{2-[(2H5)phenylamino]phenyl}acetate
Synonyms
2-(Phenylamino)benzeneacetic Acid Monosodium Salt
2-(Aminophenyl-d5)-phenylacetic Acid Sodium Salt
PubChem SID
162254552
PubChem CID
46780340

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A625957 external link Add to cart
PubChem 46780340 external link
Data Source Data ID Price
TRC
A625957 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780340 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6069436  H Acceptors
H Donor LogD (pH = 5.5) 2.1064575 
LogD (pH = 7.4) 0.33021635  Log P 3.0509198 
Molar Refractivity 76.6889 cm3 Polarizability 25.165134 Å3
Polar Surface Area 52.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
DMSO expand Show data source
Ethyl Acetate expand Show data source
Apperance
Yellow Solid 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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