(2H3)methyl N-{5-[hydroxy(phenyl)methyl]-1H-1,3-benzodiazol-2-yl}carbamate

• ChemBase ID: 157422
• Molecular Formular: C16H15N3O3
• Molecular Mass: 297.3086
• Monoisotopic Mass: 297.11134136
• SMILES: COC(=O)Nc1[nH]c2ccc(cc2n1)C(c1ccccc1)O
• Canonical SMILES: COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(c1ccccc1)O
• InChI: InChI=1S/C16H15N3O3/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/h2-9,14,20H,1H3,(H2,17,18,19,21)
• InChIKey: IIQKUGXEGMZCLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methyl N-{5-[hydroxy(phenyl)methyl]-1H-1,3-benzodiazol-2-yl}carbamate
• IUPAC Traditional name: (^2H₃)methyl N-{5-[hydroxy(phenyl)methyl]-1H-1,3-benzodiazol-2-yl}carbamate
• Synonyms: [5-(Hydroxyphenylmethyl)-2-benzimidazolecarbamic acid methyl-d3 ester; Hydroxymebendazole-d3; 羟基甲苯咪唑-d3

Database IDs

• CAS Number: 1173020-86-4
• MDL Number: MFCD16652556
• PubChem SID: 162251559
• PubChem CID: 71312485

CALCULATED PROPERTIES

• Acid pKa: 9.659819
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.7979078
• LogD (pH = 7.4): 2.8152964
• Log P: 2.817646
• Molar Refractivity: 82.0271 cm^3
• Polarizability: 32.26181 Å^3
• Polar Surface Area: 87.24 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
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C16D3H12N3O3

DETAILS

Sigma Aldrich - 32843

Legal Information
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