{[1-(4-iodophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]formamido}phosphonoyl dichloride

• ChemBase ID: 228919
• Molecular Formular: C13H12Cl2IN2O2P
• Molecular Mass: 457.030811
• Monoisotopic Mass: 455.90581762
• SMILES: c1(c(n(c(c1)C)c1ccc(cc1)I)C)C(=O)NP(=O)(Cl)Cl
• Canonical SMILES: Ic1ccc(cc1)n1c(C)cc(c1C)C(=O)NP(=O)(Cl)Cl
• InChI: InChI=1S/C13H12Cl2IN2O2P/c1-8-7-12(13(19)17-21(14,15)20)9(2)18(8)11-5-3-10(16)4-6-11/h3-7H,1-2H3,(H,17,19,20)
• InChIKey: VIGKHOGMWILRFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(4-iodophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]formamido}phosphonoyl dichloride
• IUPAC Traditional name: [1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]formamidophosphonoyl dichloride
• Synonyms: [1-(4-iodophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]carbonylphosphoramidic dichloride

Database IDs

• MDL Number: MFCD06660568
• PubChem SID: 164284829
• PubChem CID: 5101514

CALCULATED PROPERTIES

• Acid pKa: 9.256855
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8068295
• LogD (pH = 7.4): 3.8013382
• Log P: 3.8069
• Molar Refractivity: 106.9814 cm^3
• Polarizability: 37.034443 Å^3
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%