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57598-51-3 molecular structure
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2-ethyl-3-methoxybenzoic acid

ChemBase ID: 294405
Molecular Formular: C10H12O3
Molecular Mass: 180.20048
Monoisotopic Mass: 180.07864424
SMILES and InChIs

SMILES:
O=C(O)c1cccc(OC)c1CC
Canonical SMILES:
COc1cccc(c1CC)C(=O)O
InChI:
InChI=1S/C10H12O3/c1-3-7-8(10(11)12)5-4-6-9(7)13-2/h4-6H,3H2,1-2H3,(H,11,12)
InChIKey:
RXCOEMMGBRUEEG-UHFFFAOYSA-N

Cite this record

CBID:294405 http://www.chembase.cn/molecule-294405.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethyl-3-methoxybenzoic acid
IUPAC Traditional name
2-ethyl-3-methoxybenzoic acid
Synonyms
2-Ethyl-3-methoxybenzoic acid
CAS Number
57598-51-3
MDL Number
MFCD11100772
PubChem SID
180679936
PubChem CID
12247212

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD87686 Please log in.
Data Source Data ID
PubChem 12247212 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.714489  H Acceptors
H Donor LogD (pH = 5.5) 0.646339 
LogD (pH = 7.4) -0.8684304  Log P 2.4311476 
Molar Refractivity 49.4196 cm3 Polarizability 18.78756 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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