3-[(ethoxycarbonyl)amino]phenyl N-phenylcarbamate

• ChemBase ID: 157823
• Molecular Formular: C16H16N2O4
• Molecular Mass: 300.30924
• Monoisotopic Mass: 300.111007
• SMILES: CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1
• Canonical SMILES: CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1
• InChI: InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)
• InChIKey: WZJZMXBKUWKXTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(ethoxycarbonyl)amino]phenyl N-phenylcarbamate
• IUPAC Traditional name: desmedipham
• Synonyms: Desmedipham; 甜菜安

Database IDs

• CAS Number: 13684-56-5
• EC Number: 237-198-5
• MDL Number: MFCD00055462
• Beilstein Number: 2395716
• PubChem SID: 162251960; 24868905; 24899077
• PubChem CID: 24743

CALCULATED PROPERTIES

• Acid pKa: 12.546628
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7020152
• LogD (pH = 7.4): 3.7020123
• Log P: 3.7020152
• Molar Refractivity: 83.5574 cm^3
• Polarizability: 31.057823 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: FD0425000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 250 mg
• Empirical Formula (Hill Notation): C16H16N2O4

DETAILS

Sigma Aldrich - 45426

Legal Information
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