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1228182-48-6 molecular structure
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(2H7)propan-2-yl N-[2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazol-5-yl]carbamate

ChemBase ID: 157509
Molecular Formular: C14H14N4O2S
Molecular Mass: 302.35156
Monoisotopic Mass: 302.08374671
SMILES and InChIs

SMILES:
CC(C)OC(=O)Nc1ccc2c(c1)nc([nH]2)c1cscn1
Canonical SMILES:
CC(OC(=O)Nc1ccc2c(c1)nc([nH]2)c1cscn1)C
InChI:
InChI=1S/C14H14N4O2S/c1-8(2)20-14(19)16-9-3-4-10-11(5-9)18-13(17-10)12-6-21-7-15-12/h3-8H,1-2H3,(H,16,19)(H,17,18)
InChIKey:
QZWHWHNCPFEXLL-UHFFFAOYSA-N

Cite this record

CBID:157509 http://www.chembase.cn/molecule-157509.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H7)propan-2-yl N-[2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazol-5-yl]carbamate
IUPAC Traditional name
(2H7)propan-2-yl N-[2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazol-5-yl]carbamate
Synonyms
Isopropyl-d7 2-(4-thiazolyl)-5-benzimidazolecarbamate
Cambendazole-d7
异丙基-d7 2-(4-噻唑基)-5-苯并咪唑氨基甲酸酯
坎苯达唑-d7
CAS Number
1228182-48-6
MDL Number
MFCD16652585
PubChem SID
162251646
PubChem CID
71312531

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
32594 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312531 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.20727  H Acceptors
H Donor LogD (pH = 5.5) 2.9482703 
LogD (pH = 7.4) 2.9585676  Log P 2.959302 
Molar Refractivity 90.5605 cm3 Polarizability 31.953281 Å3
Polar Surface Area 79.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Mass Shift
M+7 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
63 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H361 expand Show data source
GHS Precautionary statements
P281 expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C14D7H7N4O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 32594 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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