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

• ChemBase ID: 44642
• Molecular Formular: C12H15BrN2O3
• Molecular Mass: 315.1631
• Monoisotopic Mass: 314.02660435
• SMILES: c1(c(NC(=O)NCCC)ccc(c1)Br)C(=O)OC
• Canonical SMILES: CCCNC(=O)Nc1ccc(cc1C(=O)OC)Br
• InChI: InChI=1S/C12H15BrN2O3/c1-3-6-14-12(17)15-10-5-4-8(13)7-9(10)11(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,14,15,17)
• InChIKey: CWYLVBOJENUMPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11841035
• PubChem SID: 162049405
• PubChem CID: 36995567

CALCULATED PROPERTIES

• Acid pKa: 11.905147
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4026465
• LogD (pH = 7.4): 3.4026337
• Log P: 3.4026465
• Molar Refractivity: 73.4151 cm^3
• Polarizability: 27.359377 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%