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18167-29-8 molecular structure
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methyl 2-[2-(dimethylamino)ethoxy]benzoate

ChemBase ID: 92197
Molecular Formular: C12H17NO3
Molecular Mass: 223.26828
Monoisotopic Mass: 223.12084341
SMILES and InChIs

SMILES:
O(C(=O)c1ccccc1OCCN(C)C)C
Canonical SMILES:
COC(=O)c1ccccc1OCCN(C)C
InChI:
InChI=1S/C12H17NO3/c1-13(2)8-9-16-11-7-5-4-6-10(11)12(14)15-3/h4-7H,8-9H2,1-3H3
InChIKey:
YYHIRPUVYUUCTJ-UHFFFAOYSA-N

Cite this record

CBID:92197 http://www.chembase.cn/molecule-92197.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-[2-(dimethylamino)ethoxy]benzoate
IUPAC Traditional name
methyl 2-[2-(dimethylamino)ethoxy]benzoate
Synonyms
methyl 2-[2-(dimethylamino)ethoxy]benzoate
Methyl 2-[2-(dimethylamino)ethoxy]benzoate 97%
CAS Number
18167-29-8
MDL Number
MFCD08690292
PubChem SID
162078895
PubChem CID
15390903

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15390903 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.156677  LogD (pH = 7.4) 0.5608909 
Log P 1.8376961  Molar Refractivity 62.5656 cm3
Polarizability 24.318287 Å3 Polar Surface Area 38.77 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Corrosive expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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