(2H7)propan-2-yl N-[2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazol-5-yl]carbamate

• ChemBase ID: 157509
• Molecular Formular: C14H14N4O2S
• Molecular Mass: 302.35156
• Monoisotopic Mass: 302.08374671
• SMILES: CC(C)OC(=O)Nc1ccc2c(c1)nc([nH]2)c1cscn1
• Canonical SMILES: CC(OC(=O)Nc1ccc2c(c1)nc([nH]2)c1cscn1)C
• InChI: InChI=1S/C14H14N4O2S/c1-8(2)20-14(19)16-9-3-4-10-11(5-9)18-13(17-10)12-6-21-7-15-12/h3-8H,1-2H3,(H,16,19)(H,17,18)
• InChIKey: QZWHWHNCPFEXLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₇)propan-2-yl N-[2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazol-5-yl]carbamate
• IUPAC Traditional name: (^2H₇)propan-2-yl N-[2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazol-5-yl]carbamate
• Synonyms: Isopropyl-d7 2-(4-thiazolyl)-5-benzimidazolecarbamate; Cambendazole-d7; 异丙基-d7 2-(4-噻唑基)-5-苯并咪唑氨基甲酸酯; 坎苯达唑-d7

Database IDs

• CAS Number: 1228182-48-6
• MDL Number: MFCD16652585
• PubChem SID: 162251646
• PubChem CID: 71312531

CALCULATED PROPERTIES

• Acid pKa: 10.20727
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9482703
• LogD (pH = 7.4): 2.9585676
• Log P: 2.959302
• Molar Refractivity: 90.5605 cm^3
• Polarizability: 31.953281 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+7

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 63
• Safety Statements: 36/37
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H361
• GHS Precautionary statements: P281

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C14D7H7N4O2S

DETAILS

Sigma Aldrich - 32594

Legal Information
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