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153559-92-3 molecular structure
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methyl 6-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalene-2-carbonyl)pyridine-3-carboxylate

ChemBase ID: 176311
Molecular Formular: C23H27NO3
Molecular Mass: 365.46538
Monoisotopic Mass: 365.19909373
SMILES and InChIs

SMILES:
C1CC(c2c(C1(C)C)cc(c(c2)C)C(=O)c1ccc(cn1)C(=O)OC)(C)C
Canonical SMILES:
COC(=O)c1ccc(nc1)C(=O)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChI:
InChI=1S/C23H27NO3/c1-14-11-17-18(23(4,5)10-9-22(17,2)3)12-16(14)20(25)19-8-7-15(13-24-19)21(26)27-6/h7-8,11-13H,9-10H2,1-6H3
InChIKey:
YYRUFECVWILGJZ-UHFFFAOYSA-N

Cite this record

CBID:176311 http://www.chembase.cn/molecule-176311.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalene-2-carbonyl)pyridine-3-carboxylate
IUPAC Traditional name
methyl 6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)pyridine-3-carboxylate
Synonyms
6-[(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)carbonyl]-3-pyridinecarboxylic Acid Methyl Ester
6-[(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl] Nicotinic Acid Methyl Ester
CAS Number
153559-92-3
PubChem SID
164232221
PubChem CID
11726366

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P271770 external link Add to cart
PubChem 11726366 external link
Data Source Data ID Price
TRC
P271770 external link Add to cart Please log in.
Data Source Data ID
PubChem 11726366 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.7440557  LogD (pH = 7.4) 5.7440615 
Log P 5.744062  Molar Refractivity 106.7007 cm3
Polarizability 41.11487 Å3 Polar Surface Area 56.26 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P271770 external link
A RXR selective retinoid

REFERENCES

REFERENCES

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  • • Boehm, M.F., et al.: J. Med. Chem., 38, 3146 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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