[(2-methylindolizin-3-yl)formamido]phosphonoyl dichloride

• ChemBase ID: 228921
• Molecular Formular: C10H9Cl2N2O2P
• Molecular Mass: 291.070421
• Monoisotopic Mass: 289.97786953
• SMILES: C(=O)(c1n2c(cc1C)cccc2)NP(=O)(Cl)Cl
• Canonical SMILES: O=C(c1c(C)cc2n1cccc2)NP(=O)(Cl)Cl
• InChI: InChI=1S/C10H9Cl2N2O2P/c1-7-6-8-4-2-3-5-14(8)9(7)10(15)13-17(11,12)16/h2-6H,1H3,(H,13,15,16)
• InChIKey: JOWSOMOYPWLFMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-methylindolizin-3-yl)formamido]phosphonoyl dichloride
• IUPAC Traditional name: (2-methylindolizin-3-yl)formamidophosphonoyl dichloride
• Synonyms: (2-methylindolizin-3-yl)carbonylphosphoramidic dichloride

Database IDs

• MDL Number: MFCD06660570
• PubChem SID: 164284831
• PubChem CID: 3770199

CALCULATED PROPERTIES

• Acid pKa: 11.345425
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8485315
• LogD (pH = 7.4): 1.8484885
• Log P: 1.8485321
• Molar Refractivity: 70.5685 cm^3
• Polarizability: 26.59134 Å^3
• Polar Surface Area: 50.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%