(2H3)methyl N-(5-benzoyl-1H-1,3-benzodiazol-2-yl)carbamate

• ChemBase ID: 157423
• Molecular Formular: C16H13N3O3
• Molecular Mass: 295.29272
• Monoisotopic Mass: 295.09569129
• SMILES: COC(=O)Nc1[nH]c2ccc(cc2n1)C(=O)c1ccccc1
• Canonical SMILES: COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccccc1
• InChI: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)
• InChIKey: OPXLLQIJSORQAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methyl N-(5-benzoyl-1H-1,3-benzodiazol-2-yl)carbamate
• IUPAC Traditional name: (^2H₃)methyl N-(5-benzoyl-1H-1,3-benzodiazol-2-yl)carbamate
• Synonyms: N-(6-Benzoyl-1H-benzimidazol-2-yl)carbamic Acid-d8 Methyl Ester; 5-Benzoyl-2-benzimidazolecarbamic Acid-d8 Methyl Ester; Bantenol-d8; Besantin; Mebenvet-d8; Mebex-d8; Noverme-d8; Ovitelmin-d8; Pantelmin-d8; R 17635-d8; Mebendazole-d3; 5-Benzoyl-2-benzimidazolecarbamic acid methyl-d3 ester; Methyl-d3 N-(5-benzoyl-1H-benzimidazol-2-yl)carbamate; Mebendazole-d3; 5-苯甲酰-2-苯并咪唑氨基甲酸甲基-d3 酯; 甲基-d3 N-(5-苯甲酰-1H-苯并咪唑-2-基)氨基甲酸酯; 甲苯哒唑-d3

Database IDs

• CAS Number: 1173021-87-8
• MDL Number: MFCD16652557
• PubChem SID: 162251560
• PubChem CID: 71312486

CALCULATED PROPERTIES

• Acid pKa: 9.168718
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2565598
• LogD (pH = 7.4): 3.2536292
• Log P: 3.2601085
• Molar Refractivity: 81.5039 cm^3
• Polarizability: 31.870771 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C16D3H10N3O3

DETAILS

Sigma Aldrich - 32842

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

Toronto Research Chemicals - M200502

Labelled Mebendazole (M200500). Anthelmintic (Nematodes).

REFERENCES

• Al-Badr, A.A., et al.: Anal. Profiles Drug Subs., 16, 291 (1987)