ethyl 3-chloro-6-(chlorosulfonyl)-1-methyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylate

• ChemBase ID: 240755
• Molecular Formular: C11H10Cl2N2O4S
• Molecular Mass: 337.1791
• Monoisotopic Mass: 335.97383317
• SMILES: c1(c(c2c(n1C)cc(S(=O)(=O)Cl)cn2)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(Cl)c2c(n1C)cc(cn2)S(=O)(=O)Cl
• InChI: InChI=1S/C11H10Cl2N2O4S/c1-3-19-11(16)10-8(12)9-7(15(10)2)4-6(5-14-9)20(13,17)18/h4-5H,3H2,1-2H3
• InChIKey: RKIOEYLOBIGTCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-chloro-6-(chlorosulfonyl)-1-methyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3-chloro-6-(chlorosulfonyl)-1-methylpyrrolo[3,2-b]pyridine-2-carboxylate
• Synonyms: ethyl 3-chloro-6-(chlorosulfonyl)-1-methyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylate

Database IDs

• MDL Number: MFCD22421782
• PubChem SID: 164296665
• PubChem CID: 71756622

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2944953
• LogD (pH = 7.4): 2.2944956
• Log P: 2.2944956
• Molar Refractivity: 75.1627 cm^3
• Polarizability: 30.792032 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 0.404

Product Information

• Purity: 95%