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66-81-9 molecular structure
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4-[(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]-6-hydroxy-2,3,4,5-tetrahydropyridin-2-one

ChemBase ID: 102108
Molecular Formular: C15H23NO4
Molecular Mass: 281.34742
Monoisotopic Mass: 281.16270822
SMILES and InChIs

SMILES:
C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@@H](CC1CC(=NC(=O)C1)O)O
Canonical SMILES:
C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@@H](CC1CC(=NC(=O)C1)O)O
InChI:
InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1
InChIKey:
YPHMISFOHDHNIV-FSZOTQKASA-N

Cite this record

CBID:102108 http://www.chembase.cn/molecule-102108.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]-6-hydroxy-2,3,4,5-tetrahydropyridin-2-one
IUPAC Traditional name
ActiDione
Synonyms
Actidone
3-[2-(3,5-Dimethyl-2-oxocyclohexyl)-2-hydroxyethyl] glutarimide
Naramycin A
CYCLOHEXIMIDE
CAS Number
66-81-9
EC Number
200-636-0
PubChem SID
162088459
PubChem CID
6197

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02100183 external link Add to cart Please log in.
Data Source Data ID
PubChem 6197 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 7.701156  H Acceptors
H Donor LogD (pH = 5.5) 1.2695423 
LogD (pH = 7.4) 1.0962808  Log P 1.2722659 
Molar Refractivity 73.411 cm3 Polarizability 28.880642 Å3
Polar Surface Area 86.96 Å2

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
119.5-121 °C expand Show data source
Storage Condition
0°C expand Show data source
RTECS
MA4375000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
I expand Show data source
Australian Hazchem
2XE expand Show data source
Risk Statements
R:28-40-51/53-61 expand Show data source
Safety Statements
S:45-53-61 expand Show data source
EU Classification
T2 expand Show data source
EU Hazard Identification Number
6.1B expand Show data source
Emergency Response Guidebook(ERG) Number
154 expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02100183 external link
Crystalline
Inhibits peptide synthesis.

REFERENCES

REFERENCES

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  • • Obrig, T.G., et al., J. Biol. Chem., 246: 174 (1971).
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PATENTS

PATENTS

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INTERNET

INTERNET

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