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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 31430-15-6
• EC Number: 250-624-4
• MDL Number: MFCD00871999
• PubChem SID: 24860875; 162038181
• PubChem CID: 35802

CALCULATED PROPERTIES

• Acid pKa: 9.169943
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3992493
• LogD (pH = 7.4): 3.396349
• Log P: 3.4028106
• Molar Refractivity: 81.7203 cm^3
• Polarizability: 31.548134 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid
• Melting Point: >260°C (dec.)

Safety Information

• Storage Condition: -20°C; -20°C Freezer
• RTECS: DD6497500
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%
• Grade: VETRANAL™, analytical standard
• Salt Data: Free Base
• Empirical Formula (Hill Notation): C16H12FN3O3

DETAILS

Selleck Chemicals - S1837

Research Area: Infection
Biological Activity:

Sigma Aldrich - 34091

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

Toronto Research Chemicals - F418500

An anthelmintic.

REFERENCES

• Thienpont, D., et al.: Arzneimittel-Forsch., 28, 605 (1978)
• Vanparijs, O., et al.: Vet. Parasitol, 5, 237 (1978)