2-{1H-pyrrolo[2,3-b]pyridine-3-sulfonamido}acetic acid

• ChemBase ID: 262049
• Molecular Formular: C9H9N3O4S
• Molecular Mass: 255.25046
• Monoisotopic Mass: 255.03137678
• SMILES: c1(S(=O)(=O)NCC(=O)O)c2c([nH]c1)nccc2
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1c[nH]c2c1cccn2
• InChI: InChI=1S/C9H9N3O4S/c13-8(14)5-12-17(15,16)7-4-11-9-6(7)2-1-3-10-9/h1-4,12H,5H2,(H,10,11)(H,13,14)
• InChIKey: VSMPKSJYUUOUMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1H-pyrrolo[2,3-b]pyridine-3-sulfonamido}acetic acid
• IUPAC Traditional name: 1H-pyrrolo[2,3-b]pyridine-3-sulfonamidoacetic acid
• Synonyms: 2-{1H-pyrrolo[2,3-b]pyridine-3-sulfonamido}acetic acid

Database IDs

• MDL Number: MFCD12913062
• PubChem SID: 164317959
• PubChem CID: 45791964

CALCULATED PROPERTIES

• Acid pKa: 2.8955235
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.7951598
• LogD (pH = 7.4): -3.9255557
• Log P: -1.0930737
• Molar Refractivity: 58.0794 cm^3
• Polarizability: 23.584858 Å^3
• Polar Surface Area: 112.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273 - 275°C
• Hydrophobicity(logP): 0.572

Product Information

• Purity: 95%