(2H3)methyl N-[5-(4-fluorobenzoyl)-1H-1,3-benzodiazol-2-yl]carbamate

• ChemBase ID: 157433
• Molecular Formular: C16H12FN3O3
• Molecular Mass: 313.2831832
• Monoisotopic Mass: 313.08626948
• SMILES: COC(=O)Nc1[nH]c2ccc(cc2n1)C(=O)c1ccc(cc1)F
• Canonical SMILES: COC(=O)Nc1[nH]c2c(n1)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: (^2H₃)methyl N-[5-(4-fluorobenzoyl)-1H-1,3-benzodiazol-2-yl]carbamate
• IUPAC Traditional name: (^2H₃)methyl N-[5-(4-fluorobenzoyl)-1H-1,3-benzodiazol-2-yl]carbamate
• Synonyms: Methyl-d3 [5-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate; Flubendazole-d3; 甲基-d3 [5-(4-氟苯甲酰)-1H-苯并咪唑-2-基]氨基甲酸; 氟苯达唑-d3

Database IDs

• CAS Number: 1173021-08-3
• MDL Number: MFCD11975215
• PubChem SID: 162251570
• PubChem CID: 71312490

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

• Mass Shift: M+3

Safety Information

• German water hazard class: 2

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C16D3H9FN3O3

DETAILS

Sigma Aldrich - 32839

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