methyl 5-bromo-2-[(ethylcarbamoyl)amino]benzoate

• ChemBase ID: 44381
• Molecular Formular: C11H13BrN2O3
• Molecular Mass: 301.13652
• Monoisotopic Mass: 300.01095429
• SMILES: c1(c(NC(=O)NCC)ccc(c1)Br)C(=O)OC
• Canonical SMILES: CCNC(=O)Nc1ccc(cc1C(=O)OC)Br
• InChI: InChI=1S/C11H13BrN2O3/c1-3-13-11(16)14-9-5-4-7(12)6-8(9)10(15)17-2/h4-6H,3H2,1-2H3,(H2,13,14,16)
• InChIKey: OBVDAIILFSGSKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-[(ethylcarbamoyl)amino]benzoate
• IUPAC Traditional name: methyl 5-bromo-2-[(ethylcarbamoyl)amino]benzoate
• Synonyms: Methyl 5-bromo-2-{[(ethylamino)carbonyl]-amino}benzenecarboxylate; methyl 5-bromo-2-{[(ethylamino)carbonyl]amino}benzenecarboxylate

Database IDs

• MDL Number: MFCD03145717
• PubChem SID: 162049144
• PubChem CID: 799287

CALCULATED PROPERTIES

• Acid pKa: 11.906268
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.880124
• LogD (pH = 7.4): 2.8801115
• Log P: 2.8801243
• Molar Refractivity: 68.8911 cm^3
• Polarizability: 25.550117 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%