methyl 3-{[(2-chloropyridine-3-carbonyl)carbamoyl]amino}benzoate

• ChemBase ID: 81400
• Molecular Formular: C15H12ClN3O4
• Molecular Mass: 333.72648
• Monoisotopic Mass: 333.05163356
• SMILES: N(C(=O)c1c(nccc1)Cl)C(=O)Nc1cccc(c1)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc(c1)NC(=O)NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C15H12ClN3O4/c1-23-14(21)9-4-2-5-10(8-9)18-15(22)19-13(20)11-6-3-7-17-12(11)16/h2-8H,1H3,(H2,18,19,20,22)
• InChIKey: ROZAILARRJHLSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(2-chloropyridine-3-carbonyl)carbamoyl]amino}benzoate
• IUPAC Traditional name: methyl 3-{[(2-chloropyridine-3-carbonyl)carbamoyl]amino}benzoate
• Synonyms: Methyl 3-[({[(2-chloro-3-pyridyl)carbonyl]amino}carbonyl)amino]benzoate

Database IDs

• MDL Number: MFCD00121317
• PubChem SID: 162068519
• PubChem CID: 2777278

CALCULATED PROPERTIES

• Acid pKa: 6.8464665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3112242
• LogD (pH = 7.4): 1.686908
• Log P: 2.3302197
• Molar Refractivity: 85.5686 cm^3
• Polarizability: 31.385592 Å^3
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant