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368451-10-9 molecular structure
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4-[1-(7-hydroxy-3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid

ChemBase ID: 170150
Molecular Formular: C24H28O3
Molecular Mass: 364.47732
Monoisotopic Mass: 364.20384476
SMILES and InChIs

SMILES:
C1(C(CC(c2c1cc(c(c2)C)C(=C)c1ccc(cc1)C(=O)O)(C)C)O)(C)C
Canonical SMILES:
OC1CC(C)(C)c2c(C1(C)C)cc(c(c2)C)C(=C)c1ccc(cc1)C(=O)O
InChI:
InChI=1S/C24H28O3/c1-14-11-19-20(24(5,6)21(25)13-23(19,3)4)12-18(14)15(2)16-7-9-17(10-8-16)22(26)27/h7-12,21,25H,2,13H2,1,3-6H3,(H,26,27)
InChIKey:
ZXOXDVMWISJVGJ-UHFFFAOYSA-N

Cite this record

CBID:170150 http://www.chembase.cn/molecule-170150.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[1-(7-hydroxy-3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid
IUPAC Traditional name
4-[1-(7-hydroxy-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
Synonyms
4-[1-(5,6,7,8-Tetrahydro-7-hydroxy-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl]benzoic Acid
7-Hydroxy Bexarotene
CAS Number
368451-10-9
PubChem SID
164226060
PubChem CID
71748830

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H817505 external link Add to cart
PubChem 71748830 external link
Data Source Data ID Price
TRC
H817505 external link Add to cart Please log in.
Data Source Data ID
PubChem 71748830 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0707855  H Acceptors
H Donor LogD (pH = 5.5) 4.268075 
LogD (pH = 7.4) 2.592653  Log P 5.7097263 
Molar Refractivity 118.6395 cm3 Polarizability 41.989216 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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 - H817505 external link
A metabolite of Bexarotene (B336750).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hashimoto, S., et al.: Xenobiotica, 24, 1177 ( 1994), Boehm, M., et al.: J. Med. Chem., 38, 3146 (1995)
  • • Shirley, M.A., et al.: Drug Metab. Dispos., 25, 1144 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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