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367519-86-6 molecular structure
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ethyl 3-(hydroxymethyl)-5-methoxybenzoate

ChemBase ID: 292732
Molecular Formular: C11H14O4
Molecular Mass: 210.22646
Monoisotopic Mass: 210.08920893
SMILES and InChIs

SMILES:
CCOC(=O)c1cc(CO)cc(OC)c1
Canonical SMILES:
CCOC(=O)c1cc(OC)cc(c1)CO
InChI:
InChI=1S/C11H14O4/c1-3-15-11(13)9-4-8(7-12)5-10(6-9)14-2/h4-6,12H,3,7H2,1-2H3
InChIKey:
USQICDXIGRHIGF-UHFFFAOYSA-N

Cite this record

CBID:292732 http://www.chembase.cn/molecule-292732.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-(hydroxymethyl)-5-methoxybenzoate
IUPAC Traditional name
ethyl 3-(hydroxymethyl)-5-methoxybenzoate
Synonyms
Ethyl 3-(hydroxymethyl)-5-methoxybenzoate
CAS Number
367519-86-6
PubChem SID
180678263
PubChem CID
15472359

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241596 Please log in.
Data Source Data ID
PubChem 15472359 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.697297  H Acceptors
H Donor LogD (pH = 5.5) 1.4085097 
LogD (pH = 7.4) 1.4085097  Log P 1.4085097 
Molar Refractivity 56.111 cm3 Polarizability 21.585518 Å3
Polar Surface Area 55.76 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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