(1H-indol-3-ylformamido)phosphonoyl dichloride

• ChemBase ID: 228920
• Molecular Formular: C9H7Cl2N2O2P
• Molecular Mass: 277.043841
• Monoisotopic Mass: 275.96221946
• SMILES: c1(C(=O)NP(=O)(Cl)Cl)c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)NP(=O)(Cl)Cl
• InChI: InChI=1S/C9H7Cl2N2O2P/c10-16(11,15)13-9(14)7-5-12-8-4-2-1-3-6(7)8/h1-5,12H,(H,13,14,15)
• InChIKey: SMJASWOWBPXCEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-indol-3-ylformamido)phosphonoyl dichloride
• IUPAC Traditional name: 1H-indol-3-ylformamidophosphonoyl dichloride
• Synonyms: 1H-indol-3-ylcarbonylphosphoramidic dichloride

Database IDs

• MDL Number: MFCD06660569
• PubChem SID: 164284830
• PubChem CID: 3859937

CALCULATED PROPERTIES

• Acid pKa: 9.075236
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8772553
• LogD (pH = 7.4): 1.8693236
• Log P: 1.8773576
• Molar Refractivity: 64.6536 cm^3
• Polarizability: 25.478191 Å^3
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%