methyl N-(6-propoxy-1H-1,3-benzodiazol-2-yl)carbamate

• ChemBase ID: 73292
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: c1(ccc2c(c1)[nH]c(n2)NC(=O)OC)OCCC
• Canonical SMILES: CCCOc1ccc2c(c1)[nH]c(n2)NC(=O)OC
• InChI: InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
• InChIKey: RAOCRURYZCVHMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(6-propoxy-1H-1,3-benzodiazol-2-yl)carbamate; methyl N-(5-propoxy-1H-1,3-benzodiazol-2-yl)carbamate
• IUPAC Traditional name: oxibendazole
• Synonyms: Oxibendazole; Methyl (5-propoxy-1H-benzimidazol-2-yl)carbamate; Oxibendazole; (5-Propoxy-1H-benzimidazol-2-yl)carbamic Acid Methyl Ester; SKF-30310; Anthelcide EQ; Equitac; methyl (5-propoxy-1h-benzimidazol-2-yl)carbamate; (5-丙氧基-1H-苯并咪唑-2-基)氨基甲酸甲酯

Database IDs

• CAS Number: 20559-55-1
• EC Number: 243-877-7
• MDL Number: MFCD00133728
• PubChem SID: 162038212; 24897974
• PubChem CID: 4622

CALCULATED PROPERTIES

• Acid pKa: 10.004699
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4571977
• LogD (pH = 7.4): 2.5205696
• Log P: 2.5224147
• Molar Refractivity: 66.6642 cm^3
• Polarizability: 26.423582 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Hot DMF; Hot DMSO
• Apperance: Pale Beige Solid
• Melting Point: 216-218°C

Safety Information

• Storage Condition: -20°C; Refrigerator
• RTECS: FD0835000
• German water hazard class: 3
• Storage Temperature: 2-8°C

Pharmacology Properties

• Target: Infection

Product Information

• Purity: ~98%; 98%
• Grade: VETRANAL™, analytical standard
• Salt Data: Free Base
• Empirical Formula (Hill Notation): C12H15N3O3

DETAILS

Selleck Chemicals - S1851

Biological Activity:

Sigma Aldrich - O3132

Biochem/physiol Actions
Anthelminthic
Packaging
100 mg in glass bottle
25 mg in poly bottle

Sigma Aldrich - 32924

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

Toronto Research Chemicals - O846650

Anthelmintic.

REFERENCES

• KarunaKaron, C.S., et al.: J. Parasitol., 66, 929 (1980)
• Drudge, J.H., et al.: Am. J. Vet. Res., 42, 526 (1981)