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

• ChemBase ID: 251929
• Molecular Formular: C10H14N2O5S
• Molecular Mass: 274.29356
• Monoisotopic Mass: 274.06234256
• SMILES: S(=O)(=O)(c1cc(n(c1)C)C(=O)O)N1CCOCC1
• Canonical SMILES: OC(=O)c1cc(cn1C)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C10H14N2O5S/c1-11-7-8(6-9(11)10(13)14)18(15,16)12-2-4-17-5-3-12/h6-7H,2-5H2,1H3,(H,13,14)
• InChIKey: LNPJLJXTMBERAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07838428
• PubChem SID: 164307839
• PubChem CID: 8899740

CALCULATED PROPERTIES

• Acid pKa: 3.359123
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4373362
• LogD (pH = 7.4): -3.7236176
• Log P: -0.31072754
• Molar Refractivity: 63.873 cm^3
• Polarizability: 24.945404 Å^3
• Polar Surface Area: 88.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): 0.362

Product Information

• Purity: 95%