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857552-15-9 molecular structure
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5-methoxy-1H,2H,3H-cyclopenta[a]naphthalen-3-one

ChemBase ID: 167716
Molecular Formular: C14H12O2
Molecular Mass: 212.24388
Monoisotopic Mass: 212.08372962
SMILES and InChIs

SMILES:
c1ccc2c(c1)c1c(cc2OC)C(=O)CC1
Canonical SMILES:
COc1cc2C(=O)CCc2c2c1cccc2
InChI:
InChI=1S/C14H12O2/c1-16-14-8-12-10(6-7-13(12)15)9-4-2-3-5-11(9)14/h2-5,8H,6-7H2,1H3
InChIKey:
VEKIANJOZLXQKZ-UHFFFAOYSA-N

Cite this record

CBID:167716 http://www.chembase.cn/molecule-167716.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methoxy-1H,2H,3H-cyclopenta[a]naphthalen-3-one
IUPAC Traditional name
5-methoxy-1H,2H-cyclopenta[a]naphthalen-3-one
Synonyms
1,2-Dihydro-5-methoxy-3-benz[e]inden-3-one
1,2-Dihydro-5-methoxy-3H-benz[e]inden-3-one
CAS Number
857552-15-9
PubChem SID
162261849
PubChem CID
71316197

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D449565 external link Add to cart
PubChem 71316197 external link
Data Source Data ID Price
TRC
D449565 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316197 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.961284  H Acceptors
H Donor LogD (pH = 5.5) 2.6683614 
LogD (pH = 7.4) 2.6683614  Log P 2.6683614 
Molar Refractivity 62.6391 cm3 Polarizability 25.238934 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

TRC TRC
Toronto Research Chemicals - D449565 external link
Side product in the preparation of 3-Hydroxy Benzopyrene (H829400). Intermediate in the synthesis of sterols related substances.

REFERENCES

REFERENCES

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  • • Martin, R. H. et al.; J. Chem. Soc. 497 (1943).
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PATENTS

PATENTS

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INTERNET

INTERNET

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