2-(N-methylpyridine-3-sulfonamido)acetic acid

• ChemBase ID: 257298
• Molecular Formular: C8H10N2O4S
• Molecular Mass: 230.241
• Monoisotopic Mass: 230.03612781
• SMILES: S(=O)(=O)(N(CC(=O)O)C)c1cnccc1
• Canonical SMILES: OC(=O)CN(S(=O)(=O)c1cccnc1)C
• InChI: InChI=1S/C8H10N2O4S/c1-10(6-8(11)12)15(13,14)7-3-2-4-9-5-7/h2-5H,6H2,1H3,(H,11,12)
• InChIKey: CRGOOXFMADQIBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methylpyridine-3-sulfonamido)acetic acid
• IUPAC Traditional name: (N-methylpyridine-3-sulfonamido)acetic acid
• Synonyms: [methyl(pyridin-3-ylsulfonyl)amino]acetic acid

Database IDs

• MDL Number: MFCD09937432
• PubChem SID: 164313208
• PubChem CID: 24698584

CALCULATED PROPERTIES

• Acid pKa: 2.656979
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5017505
• LogD (pH = 7.4): -4.218536
• Log P: -0.8640717
• Molar Refractivity: 51.937 cm^3
• Polarizability: 20.902163 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): -0.1

Product Information

• Purity: 95%