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2471-70-7 molecular structure
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6-methoxynaphthalene-2-carboxylic acid

ChemBase ID: 92843
Molecular Formular: C12H10O3
Molecular Mass: 202.206
Monoisotopic Mass: 202.06299418
SMILES and InChIs

SMILES:
OC(=O)c1cc2c(cc1)cc(cc2)OC
Canonical SMILES:
COc1ccc2c(c1)ccc(c2)C(=O)O
InChI:
InChI=1S/C12H10O3/c1-15-11-5-4-8-6-10(12(13)14)3-2-9(8)7-11/h2-7H,1H3,(H,13,14)
InChIKey:
YZBILXXOZFORFE-UHFFFAOYSA-N

Cite this record

CBID:92843 http://www.chembase.cn/molecule-92843.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methoxynaphthalene-2-carboxylic acid
IUPAC Traditional name
6-methoxynaphthalene-2-carboxylic acid
Synonyms
6-Methoxy-2-naphthoic acid
6-Methoxy-2-naphthoic acid
2-Methoxy-6-naphthalenecarboxylic Acid
6-Methoxy-2-naphthalenecarboxylic Acid
NSC 408786
6-甲氧基-2-萘甲酸
CAS Number
2471-70-7
EC Number
000-000-0
MDL Number
MFCD00092750
Beilstein Number
2211233
PubChem SID
24878206
162079541
PubChem CID
349181

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9899466  H Acceptors
H Donor LogD (pH = 5.5) 0.9434979 
LogD (pH = 7.4) -0.7021738  Log P 2.4626343 
Molar Refractivity 56.2276 cm3 Polarizability 22.674803 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
192-194°C expand Show data source
201-206 °C(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3OC10H6CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 537268 external link
Other Notes
Used for preparation of arylamide inhibitors (HIV-1 integrase)
Packaging
1, 5 g in glass bottle
Toronto Research Chemicals - M264755 external link
An impurity of Naproxen (N377525) with bactericidal and fungicidal activity. A metabolite of Nabumetone (N200500).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Khorana, M.L. et al.: J. Pharmac. Sci., 56, 993 (1967)
  • • Ray, J.E. et al.: J. Chrom. Biomed. Appl., 336, 234 (1967)
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PATENTS

PATENTS

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INTERNET

INTERNET

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