2-(1-methyl-1H-pyrazole-4-sulfonamido)acetic acid

• ChemBase ID: 256937
• Molecular Formular: C6H9N3O4S
• Molecular Mass: 219.21836
• Monoisotopic Mass: 219.03137678
• SMILES: S(=O)(=O)(c1cn(nc1)C)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1cnn(c1)C
• InChI: InChI=1S/C6H9N3O4S/c1-9-4-5(2-7-9)14(12,13)8-3-6(10)11/h2,4,8H,3H2,1H3,(H,10,11)
• InChIKey: BZNSBMMNELCTGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrazole-4-sulfonamido)acetic acid
• IUPAC Traditional name: 1-methylpyrazole-4-sulfonamidoacetic acid
• Synonyms: {[(1-methyl-1H-pyrazol-4-yl)sulfonyl]amino}acetic acid

Database IDs

• MDL Number: MFCD11099526
• PubChem SID: 164312847
• PubChem CID: 39869747

CALCULATED PROPERTIES

• Acid pKa: 2.6297884
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.0793195
• LogD (pH = 7.4): -4.8033786
• Log P: -1.291204
• Molar Refractivity: 58.1006 cm^3
• Polarizability: 18.656376 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): -0.449

Product Information

• Purity: 95%