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162661-91-8 molecular structure
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4-[(5,5,8,8-tetramethyl-6-oxo-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl]benzoic acid

ChemBase ID: 172122
Molecular Formular: C22H23NO4
Molecular Mass: 365.42232
Monoisotopic Mass: 365.16270822
SMILES and InChIs

SMILES:
C1C(=O)C(c2c(C1(C)C)cc(cc2)NC(=O)c1ccc(cc1)C(=O)O)(C)C
Canonical SMILES:
O=C1CC(C)(C)c2c(C1(C)C)ccc(c2)NC(=O)c1ccc(cc1)C(=O)O
InChI:
InChI=1S/C22H23NO4/c1-21(2)12-18(24)22(3,4)16-10-9-15(11-17(16)21)23-19(25)13-5-7-14(8-6-13)20(26)27/h5-11H,12H2,1-4H3,(H,23,25)(H,26,27)
InChIKey:
HKWXTAAIQIWIKN-UHFFFAOYSA-N

Cite this record

CBID:172122 http://www.chembase.cn/molecule-172122.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(5,5,8,8-tetramethyl-6-oxo-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl]benzoic acid
IUPAC Traditional name
4-[(5,5,8,8-tetramethyl-6-oxo-7H-naphthalen-2-yl)carbamoyl]benzoic acid
Synonyms
4-[[(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-6-oxo-2-naphthalenyl)amino]carbonyl]benzoic Acid
Keto Tamibarotene
CAS Number
162661-91-8
PubChem SID
164228032
PubChem CID
29982685

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC K285000 external link Add to cart
PubChem 29982685 external link
Data Source Data ID Price
TRC
K285000 external link Add to cart Please log in.
Data Source Data ID
PubChem 29982685 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6937819  H Acceptors
H Donor LogD (pH = 5.5) 2.8770027 
LogD (pH = 7.4) 1.3738389  Log P 4.6818166 
Molar Refractivity 105.0705 cm3 Polarizability 39.329712 Å3
Polar Surface Area 83.47 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 - K285000 external link
The major metabolite of Tamibarotene.

REFERENCES

REFERENCES

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  • • Hashimoto, S., et al.: Xenobiotica, 24, 1177 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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