2-(1,3-benzothiazol-2-yloxy)-N-methyl-N-phenylacetamide

• ChemBase ID: 158300
• Molecular Formular: C16H14N2O2S
• Molecular Mass: 298.35956
• Monoisotopic Mass: 298.0775987
• SMILES: CN(c1ccccc1)C(=O)COc1nc2ccccc2s1
• Canonical SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2
• InChI: InChI=1S/C16H14N2O2S/c1-18(12-7-3-2-4-8-12)15(19)11-20-16-17-13-9-5-6-10-14(13)21-16/h2-10H,11H2,1H3
• InChIKey: XIGAUIHYSDTJHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-yloxy)-N-methyl-N-phenylacetamide
• IUPAC Traditional name: mefenacet
• Synonyms: Mefenacet; 苯噻草胺

Database IDs

• CAS Number: 73250-68-7
• EC Number: 277-328-8
• MDL Number: MFCD00078691
• Beilstein Number: 1143987
• PubChem SID: 24862228; 162252436
• PubChem CID: 91716

CALCULATED PROPERTIES

• Acid pKa: 12.614643
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.416401
• LogD (pH = 7.4): 3.4163992
• Log P: 3.4164019
• Molar Refractivity: 80.543 cm^3
• Polarizability: 32.626694 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: AB4542550
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Hazard statements: H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C16H14N2O2S

DETAILS

Sigma Aldrich - 36150

Legal Information
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