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101530-10-3 molecular structure
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2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-2-(1H-imidazol-1-yl)acetonitrile

ChemBase ID: 157159
Molecular Formular: C14H10ClN3S2
Molecular Mass: 319.8323
Monoisotopic Mass: 319.00046702
SMILES and InChIs

SMILES:
c1ccc(c(c1)C1CS/C(=C(/C#N)\n2ccnc2)/S1)Cl
Canonical SMILES:
N#C/C(=C\1/SCC(S1)c1ccccc1Cl)/n1cncc1
InChI:
InChI=1S/C14H10ClN3S2/c15-11-4-2-1-3-10(11)13-8-19-14(20-13)12(7-16)18-6-5-17-9-18/h1-6,9,13H,8H2
InChIKey:
ZRTQSJFIDWNVJW-UHFFFAOYSA-N

Cite this record

CBID:157159 http://www.chembase.cn/molecule-157159.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-2-(1H-imidazol-1-yl)acetonitrile
2-[(2E)-4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-2-(1H-imidazol-1-yl)acetonitrile
IUPAC Traditional name
2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-2-(imidazol-1-yl)acetonitrile
lanoconazole
Synonyms
2-[4-(2-Chlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-yl-acetonitrile
Lanoconazole
(E)-(+/-)-α-[4-(2-Chlorophenyl)-1,3-dithiolan-2-ylidene]-1H-imidazole-1-acetonitrile
Latoconazole
TJN-318
NND-318
Astat
Lanoconazole
2-[4-(2-氯苯基)-1,3-二硫戊环-2-亚基]-2-咪唑-1-基-乙腈
拉诺康唑
CAS Number
101530-10-3
MDL Number
MFCD00865590
PubChem SID
162251296
PubChem CID
3002820

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3002820 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0103867  LogD (pH = 7.4) 3.4391317 
Log P 3.465916  Molar Refractivity 96.1957 cm3
Polarizability 32.92813 Å3 Polar Surface Area 41.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
129-132°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
RTECS
NI3393500 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) 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
22 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C14H10ClN3S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 32991 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Oka, H., et al.: Arzneim.-Forsch., 42, 345 (1992)
  • • Niwano, Y., et al.: Antimicrob. Agents Chemother., 38, 2204 (1992)
  • • Munt, L.: et al.: Oyo Yakuri, 43, 195 (1992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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