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72836-74-9 molecular structure
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2-[(3-hydroxynaphthalen-2-yl)oxy]acetic acid

ChemBase ID: 170965
Molecular Formular: C12H10O4
Molecular Mass: 218.2054
Monoisotopic Mass: 218.0579088
SMILES and InChIs

SMILES:
c1ccc2c(c1)cc(c(c2)O)OCC(=O)O
Canonical SMILES:
OC(=O)COc1cc2ccccc2cc1O
InChI:
InChI=1S/C12H10O4/c13-10-5-8-3-1-2-4-9(8)6-11(10)16-7-12(14)15/h1-6,13H,7H2,(H,14,15)
InChIKey:
OOGCFMROXXUWPZ-UHFFFAOYSA-N

Cite this record

CBID:170965 http://www.chembase.cn/molecule-170965.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(3-hydroxynaphthalen-2-yl)oxy]acetic acid
IUPAC Traditional name
[(3-hydroxynaphthalen-2-yl)oxy]acetic acid
Synonyms
(3-Hydroxy-2-naphthyloxy)acetic Acid
[(3-Hydroxy-2-naphthalenyl)oxy]acetic Acid
2-[(3-Hydroxy-2-naphthalenyl)oxy]acetic Acid
CAS Number
72836-74-9
PubChem SID
164226875
PubChem CID
53434910

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H948585 external link Add to cart
PubChem 53434910 external link
Data Source Data ID Price
TRC
H948585 external link Add to cart Please log in.
Data Source Data ID
PubChem 53434910 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.664683  H Acceptors
H Donor LogD (pH = 5.5) 0.14652294 
LogD (pH = 7.4) -1.3419008  Log P 1.9794693 
Molar Refractivity 57.0369 cm3 Polarizability 23.298891 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H948585 external link
Reagent used in the preparation of antitumor agents against sarcoma.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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