1-methyl-4-(pyrrolidine-1-sulfonyl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 251934
• Molecular Formular: C10H14N2O4S
• Molecular Mass: 258.29416
• Monoisotopic Mass: 258.06742794
• SMILES: S(=O)(=O)(c1cc(n(c1)C)C(=O)O)N1CCCC1
• Canonical SMILES: OC(=O)c1cc(cn1C)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C10H14N2O4S/c1-11-7-8(6-9(11)10(13)14)17(15,16)12-4-2-3-5-12/h6-7H,2-5H2,1H3,(H,13,14)
• InChIKey: XCASDHUJXYSWLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(pyrrolidine-1-sulfonyl)-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 1-methyl-4-(pyrrolidine-1-sulfonyl)pyrrole-2-carboxylic acid
• Synonyms: 1-methyl-4-(pyrrolidin-1-ylsulfonyl)-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD07838407
• PubChem SID: 164307844
• PubChem CID: 8899665

CALCULATED PROPERTIES

• Acid pKa: 3.359134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8130281
• LogD (pH = 7.4): -3.099317
• Log P: 0.31357038
• Molar Refractivity: 62.3395 cm^3
• Polarizability: 24.187757 Å^3
• Polar Surface Area: 79.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.05

Product Information

• Purity: 95%