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206261-66-7 molecular structure
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2-[2-(dimethylamino)ethoxy]benzoic acid

ChemBase ID: 18359
Molecular Formular: C11H15NO3
Molecular Mass: 209.2417
Monoisotopic Mass: 209.10519335
SMILES and InChIs

SMILES:
c1(C(=O)O)c(OCCN(C)C)cccc1
Canonical SMILES:
CN(CCOc1ccccc1C(=O)O)C
InChI:
InChI=1S/C11H15NO3/c1-12(2)7-8-15-10-6-4-3-5-9(10)11(13)14/h3-6H,7-8H2,1-2H3,(H,13,14)
InChIKey:
JZLYEZGHBQFRLU-UHFFFAOYSA-N

Cite this record

CBID:18359 http://www.chembase.cn/molecule-18359.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(dimethylamino)ethoxy]benzoic acid
IUPAC Traditional name
2-[2-(dimethylamino)ethoxy]benzoic acid
Synonyms
2-[2-(dimethylamino)ethoxy]benzoic acid
2-(2-Dimethylamino-ethoxy)-benzoic acid
2-Carboxy-beta-(dimethylamino)phenetole
2-[2-(Dimethylamino)ethoxy]benzoic acid 95%
CAS Number
206261-66-7
MDL Number
MFCD07801180
PubChem SID
160981666
PubChem CID
6484659

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6484659 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6088085  H Acceptors
H Donor LogD (pH = 5.5) -1.2417735 
LogD (pH = 7.4) -1.2523984  Log P -1.2390616 
Molar Refractivity 57.7965 cm3 Polarizability 22.229156 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
108-109.5°C expand Show data source
Storage Warning
Harmful expand Show data source
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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