[(1-methyl-1H-pyrrol-2-yl)formamido]phosphonoyl dichloride

• ChemBase ID: 228918
• Molecular Formular: C6H7Cl2N2O2P
• Molecular Mass: 241.011741
• Monoisotopic Mass: 239.96221946
• SMILES: C(=O)(NP(=O)(Cl)Cl)c1n(ccc1)C
• Canonical SMILES: O=C(c1cccn1C)NP(=O)(Cl)Cl
• InChI: InChI=1S/C6H7Cl2N2O2P/c1-10-4-2-3-5(10)6(11)9-13(7,8)12/h2-4H,1H3,(H,9,11,12)
• InChIKey: WCWRDCLEQQQPTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-methyl-1H-pyrrol-2-yl)formamido]phosphonoyl dichloride
• IUPAC Traditional name: (1-methylpyrrol-2-yl)formamidophosphonoyl dichloride
• Synonyms: (1-methyl-1H-pyrrol-2-yl)carbonylphosphoramidic dichloride

Database IDs

• MDL Number: MFCD06660567
• PubChem SID: 164284828
• PubChem CID: 4985763

CALCULATED PROPERTIES

• Acid pKa: 11.208785
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0021561
• LogD (pH = 7.4): 1.0020971
• Log P: 1.0021569
• Molar Refractivity: 53.1001 cm^3
• Polarizability: 19.941185 Å^3
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%