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940-69-2 molecular structure
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5-(1,2-dithiolan-3-yl)pentanamide

ChemBase ID: 130765
Molecular Formular: C8H15NOS2
Molecular Mass: 205.3408
Monoisotopic Mass: 205.05950611
SMILES and InChIs

SMILES:
C1CSSC1CCCCC(=O)N
Canonical SMILES:
NC(=O)CCCCC1SSCC1
InChI:
InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)
InChIKey:
FCCDDURTIIUXBY-UHFFFAOYSA-N

Cite this record

CBID:130765 http://www.chembase.cn/molecule-130765.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(1,2-dithiolan-3-yl)pentanamide
IUPAC Traditional name
lipoamide
Synonyms
α-Lipoic amide
DL-α-Lipoamide
DL-6,8-Thioctic acid amide
(±)-α-Lipoamide
5-(1,2-Dithiolan-3-yl)pentanamide
α-硫辛酰胺
DL-α-硫辛酰胺
DL-6,8-硫辛酰胺
(±)-α-硫辛酰胺
CAS Number
940-69-2
EC Number
221-710-9
MDL Number
MFCD00005475
Beilstein Number
122470
PubChem SID
24882157
24900322
162225043
PubChem CID
863

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 863 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.449049  H Acceptors
H Donor LogD (pH = 5.5) 1.3068367 
LogD (pH = 7.4) 1.3068368  Log P 1.3068368 
Molar Refractivity 56.1936 cm3 Polarizability 22.114344 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
126-131 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
22-24/25 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Storage Temperature
-20°C expand Show data source
2-8°C expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
≥99% expand Show data source
95+% expand Show data source
Grade
analytical standard expand Show data source
Empirical Formula (Hill Notation)
C8H15NOS2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 62330 external link
Other Notes
Review1
Sigma Aldrich - T5875 external link
包装
5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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