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31431-43-3 molecular structure
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methyl N-(5-cyclopropanecarbonyl-1H-1,3-benzodiazol-2-yl)carbamate

ChemBase ID: 157505
Molecular Formular: C13H13N3O3
Molecular Mass: 259.26062
Monoisotopic Mass: 259.09569129
SMILES and InChIs

SMILES:
COC(=O)Nc1[nH]c2ccc(cc2n1)C(=O)C1CC1
Canonical SMILES:
COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)C1CC1
InChI:
InChI=1S/C13H13N3O3/c1-19-13(18)16-12-14-9-5-4-8(6-10(9)15-12)11(17)7-2-3-7/h4-7H,2-3H2,1H3,(H2,14,15,16,18)
InChIKey:
OXLKOMYHDYVIDM-UHFFFAOYSA-N

Cite this record

CBID:157505 http://www.chembase.cn/molecule-157505.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl N-(5-cyclopropanecarbonyl-1H-1,3-benzodiazol-2-yl)carbamate
IUPAC Traditional name
cyclobendazole
Synonyms
Cyclobendazole
Methyl [5-(cyclopropylcarbonyl)-1H-benzimidazol-2-yl]carbamate
Ciclobendazole
[5-(环丙基羰基)-1H-苯并咪唑-2-基]氨基甲酸甲酯
环苯达唑
CAS Number
31431-43-3
EC Number
250-637-5
MDL Number
MFCD01658389
Beilstein Number
755755
PubChem SID
162251642
PubChem CID
35803

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
32589 external link Add to cart Please log in.
Data Source Data ID
PubChem 35803 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.138825  H Acceptors
H Donor LogD (pH = 5.5) 2.1348372 
LogD (pH = 7.4) 2.131269  Log P 2.1381993 
Molar Refractivity 68.7304 cm3 Polarizability 26.924318 Å3
Polar Surface Area 84.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
43 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H317 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C13H13N3O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 32589 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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