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1081-09-0 molecular structure
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1-(5-acetyl-2,4,6-trimethyl-1,4-dihydropyridin-3-yl)ethan-1-one

ChemBase ID: 107831
Molecular Formular: C12H17NO2
Molecular Mass: 207.26888
Monoisotopic Mass: 207.12592879
SMILES and InChIs

SMILES:
CC1C(=C(C)NC(=C1C(=O)C)C)C(=O)C
Canonical SMILES:
CC1=C(C(=O)C)C(C(=C(N1)C)C(=O)C)C
InChI:
InChI=1S/C12H17NO2/c1-6-11(9(4)14)7(2)13-8(3)12(6)10(5)15/h6,13H,1-5H3
InChIKey:
BFHJJFUZJSTSBY-UHFFFAOYSA-N

Cite this record

CBID:107831 http://www.chembase.cn/molecule-107831.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-acetyl-2,4,6-trimethyl-1,4-dihydropyridin-3-yl)ethan-1-one
IUPAC Traditional name
1-(5-acetyl-2,4,6-trimethyl-1,4-dihydropyridin-3-yl)ethanone
Synonyms
3,5-Diacetyl-2,4,6-trimethyl-1,4-dihydropyridine
3,5-DIACETYL-2,4,6-TRIMETHYL-1,4-DIHYDROPYRIDINE
3,5-丁二酮-2,4,6-三甲基-1,4-羟基吡啶
CAS Number
1081-09-0
EC Number
214-099-5
MDL Number
MFCD00023120
PubChem SID
24879498
162093717
PubChem CID
70654

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 70654 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.960205  H Acceptors
H Donor LogD (pH = 5.5) 0.6401751 
LogD (pH = 7.4) 0.642473  Log P 0.64250237 
Molar Refractivity 62.309 cm3 Polarizability 22.900131 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
154-159 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C12H17NO2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05205169 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 555843 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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