1-methyl-5-sulfamoyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 86405
• Molecular Formular: C6H8N2O4S
• Molecular Mass: 204.20372
• Monoisotopic Mass: 204.02047775
• SMILES: S(=O)(=O)(c1ccc(n1C)C(=O)O)N
• Canonical SMILES: OC(=O)c1ccc(n1C)S(=O)(=O)N
• InChI: InChI=1S/C6H8N2O4S/c1-8-4(6(9)10)2-3-5(8)13(7,11)12/h2-3H,1H3,(H,9,10)(H2,7,11,12)
• InChIKey: HIUOQXPHVZAOBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-sulfamoyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 1-methyl-5-sulfamoylpyrrole-2-carboxylic acid
• Synonyms: 5-(Aminosulphonyl)-1-methyl-1H-pyrrole-2-carboxylic acid; 1-Methyl-5-sulphamoyl-1H-pyrrole-2-carboxylic acid; 5-(aminosulfonyl)-1-methyl-1H-pyrrole-2-carboxylic acid

Database IDs

• CAS Number: 306936-62-9
• MDL Number: MFCD02677728
• PubChem SID: 162073521
• PubChem CID: 2743018

CALCULATED PROPERTIES

• Acid pKa: 3.3354347
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5994651
• LogD (pH = 7.4): -3.8686833
• Log P: -0.4502882
• Molar Refractivity: 44.2584 cm^3
• Polarizability: 17.635939 Å^3
• Polar Surface Area: 102.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-210°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%