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31430-15-6 molecular structure
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methyl N-[6-(4-fluorobenzoyl)-1H-1,3-benzodiazol-2-yl]carbamate

ChemBase ID: 73261
Molecular Formular: C16H12FN3O3
Molecular Mass: 313.2831832
Monoisotopic Mass: 313.08626948
SMILES and InChIs

SMILES:
c1(C(=O)c2cc3c(cc2)nc([nH]3)NC(=O)OC)ccc(cc1)F
Canonical SMILES:
COC(=O)Nc1nc2c([nH]1)cc(cc2)C(=O)c1ccc(cc1)F
InChI:
InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)
InChIKey:
CPEUVMUXAHMANV-UHFFFAOYSA-N

Cite this record

CBID:73261 http://www.chembase.cn/molecule-73261.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl N-[6-(4-fluorobenzoyl)-1H-1,3-benzodiazol-2-yl]carbamate
methyl N-[5-(4-fluorobenzoyl)-1H-1,3-benzodiazol-2-yl]carbamate
IUPAC Traditional name
methyl N-[5-(4-fluorobenzoyl)-3H-1,3-benzodiazol-2-yl]carbamate
flubendazole
Synonyms
N-[6-(4-Fluorobenzoyl)-1H-benzimidazol-2-yl]carbamic Acid Methyl Ester
5-(p-Fluorobenzoyl)-2-benzimidazolecarbamic Acid Methyl Ester
[5-(4-Fluorobenzoyl)-1H-benzimidazol-2-yl]carbamic Acid Methyl Ester
Flubenol
Flubenvet
Flumoxal
Flumoxane
Fluvermal
Methyl (5-p-Fluorobenzoyl-2-benzimidazolyl)carbamate
NSC 313680
R 17889
R 17899
Flutelmium
Flubendazole
Flumoxanal
Methyl [5-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate
Flubendazol
Methyl (5-(4-fluorobenzoyl)-1H-benzo[d]imidazol-2-yl)carbamate
[5-(4-氟苯甲酰)-1H-苯并咪唑-2-基]氨基甲酸甲酯
氟苯咪唑
氟苯达唑
CAS Number
31430-15-6
EC Number
250-624-4
MDL Number
MFCD00871999
PubChem SID
162038181
24860875
PubChem CID
35802

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.169943  H Acceptors
H Donor LogD (pH = 5.5) 3.3992493 
LogD (pH = 7.4) 3.396349  Log P 3.4028106 
Molar Refractivity 81.7203 cm3 Polarizability 31.548134 Å3
Polar Surface Area 84.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
White Solid expand Show data source
Melting Point
>260°C (dec.) expand Show data source
Storage Condition
-20°C expand Show data source
-20°C Freezer expand Show data source
RTECS
DD6497500 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95+% expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Salt Data
Free Base expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C16H12FN3O3 expand Show data source

DETAILS

DETAILS

Selleck Chemicals Selleck Chemicals Sigma Aldrich Sigma Aldrich TRC TRC
Selleck Chemicals - S1837 external link
Research Area: Infection
Biological Activity:
Sigma Aldrich - 34091 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
  • • Thienpont, D., et al.: Arzneimittel-Forsch., 28, 605 (1978)
  • • Vanparijs, O., et al.: Vet. Parasitol, 5, 237 (1978)
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PATENTS

PATENTS

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INTERNET

INTERNET

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