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6339-04-4 molecular structure
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2-(3-acetamidophenoxy)acetic acid

ChemBase ID: 51120
Molecular Formular: C10H11NO4
Molecular Mass: 209.19864
Monoisotopic Mass: 209.06880784
SMILES and InChIs

SMILES:
C(=O)(Nc1cc(OCC(=O)O)ccc1)C
Canonical SMILES:
OC(=O)COc1cccc(c1)NC(=O)C
InChI:
InChI=1S/C10H11NO4/c1-7(12)11-8-3-2-4-9(5-8)15-6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
InChIKey:
ANQDHBLMWSDQBV-UHFFFAOYSA-N

Cite this record

CBID:51120 http://www.chembase.cn/molecule-51120.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-acetamidophenoxy)acetic acid
IUPAC Traditional name
3-acetamidophenoxyacetic acid
Synonyms
3-Acetamidophenoxyacetic acid
CAS Number
6339-04-4
MDL Number
MFCD01102984
PubChem SID
162055883
PubChem CID
236123

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 236123 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4932497  H Acceptors
H Donor LogD (pH = 5.5) -1.4668953 
LogD (pH = 7.4) -2.8461223  Log P 0.53126824 
Molar Refractivity 53.4688 cm3 Polarizability 20.151854 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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