1,4-dimethyl 2-(2-{2-oxo-1-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)carbamoyl]propyl}diazen-1-yl)benzene-1,4-dicarboxylate

• ChemBase ID: 798597
• Molecular Formular: C21H19N5O7
• Molecular Mass: 453.40486
• Monoisotopic Mass: 453.12844797
• SMILES: O(C(=O)c1c(cc(cc1)C(=O)OC)N=NC(C(=O)C)C(=O)Nc1cc2c([nH]c(=O)[nH]2)cc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1N=NC(C(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2)C(=O)C)C(=O)OC
• InChI: InChI=1S/C21H19N5O7/c1-10(27)17(18(28)22-12-5-7-14-16(9-12)24-21(31)23-14)26-25-15-8-11(19(29)32-2)4-6-13(15)20(30)33-3/h4-9,17H,1-3H3,(H,22,28)(H2,23,24,31)
• InChIKey: KEZJTZQNDCLRDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-(2-{2-oxo-1-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)carbamoyl]propyl}diazen-1-yl)benzene-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-dimethyl 2-(2-{2-oxo-1-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)carbamoyl]propyl}diazen-1-yl)benzene-1,4-dicarboxylate
• Synonyms: dimethyl 2-((1-(((2,3-dihydro-2-oxo-1h-benzimidazol-5-yl)amino)carbonyl)-2-oxopropyl)azo)terephthalate

Database IDs

• CAS Number: 35636-63-6

CALCULATED PROPERTIES

• Acid pKa: 12.32755
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.7026377
• LogD (pH = 7.4): 2.702633
• Log P: 2.7026377
• Molar Refractivity: 120.4657 cm^3
• Polarizability: 42.699505 Å^3
• Polar Surface Area: 164.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%