methyl 2-amino-4-[(2,5-dichlorophenyl)carbamoyl]benzoate

• ChemBase ID: 289157
• Molecular Formular: C15H12Cl2N2O3
• Molecular Mass: 339.17338
• Monoisotopic Mass: 338.02249761
• SMILES: COC(=O)c1c(N)cc(cc1)C(=O)Nc1c(Cl)ccc(Cl)c1
• Canonical SMILES: COC(=O)c1ccc(cc1N)C(=O)Nc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C15H12Cl2N2O3/c1-22-15(21)10-4-2-8(6-12(10)18)14(20)19-13-7-9(16)3-5-11(13)17/h2-7H,18H2,1H3,(H,19,20)
• InChIKey: SQYUJKVKVFILNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-[(2,5-dichlorophenyl)carbamoyl]benzoate
• IUPAC Traditional name: methyl 2-amino-4-[(2,5-dichlorophenyl)carbamoyl]benzoate
• Synonyms: Methyl 2-amino-4-((2,5-dichlorophenyl)carbamoyl)benzoate

Database IDs

• CAS Number: 59673-82-4
• MDL Number: MFCD00407056
• PubChem SID: 180674688
• PubChem CID: 761588

CALCULATED PROPERTIES

• Acid pKa: 9.764023
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.097741
• LogD (pH = 7.4): 4.09599
• Log P: 4.097771
• Molar Refractivity: 87.9268 cm^3
• Polarizability: 32.330368 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%