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624722-15-2 molecular structure
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methyl 2-(2-hydroxynaphthalen-1-yl)-2-methoxyacetate

ChemBase ID: 41742
Molecular Formular: C14H14O4
Molecular Mass: 246.25856
Monoisotopic Mass: 246.08920893
SMILES and InChIs

SMILES:
c1(C(C(=O)OC)OC)c2c(ccc1O)cccc2
Canonical SMILES:
COC(c1c(O)ccc2c1cccc2)C(=O)OC
InChI:
InChI=1S/C14H14O4/c1-17-13(14(16)18-2)12-10-6-4-3-5-9(10)7-8-11(12)15/h3-8,13,15H,1-2H3
InChIKey:
PUNFRYALCFFYAM-UHFFFAOYSA-N

Cite this record

CBID:41742 http://www.chembase.cn/molecule-41742.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(2-hydroxynaphthalen-1-yl)-2-methoxyacetate
IUPAC Traditional name
methyl 2-(2-hydroxynaphthalen-1-yl)-2-methoxyacetate
Synonyms
Methyl 2-(2-hydroxy-1-naphthyl)-2-methoxyacetate
Methyl (2-hydroxynaphth-1-yl)(methoxy)acetate
CAS Number
624722-15-2
MDL Number
MFCD06411620
PubChem SID
162046505
PubChem CID
2764089

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764089 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.759416  H Acceptors
H Donor LogD (pH = 5.5) 2.3705304 
LogD (pH = 7.4) 2.3523116  Log P 2.3707676 
Molar Refractivity 66.6552 cm3 Polarizability 27.24712 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
117 - 118 °C expand Show data source
117-118°C expand Show data source
Storage Warning
IRRITANT 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
>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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