2-(trimethyl-1H-pyrazole-4-sulfonamido)propanoic acid

• ChemBase ID: 282865
• Molecular Formular: C9H15N3O4S
• Molecular Mass: 261.2981
• Monoisotopic Mass: 261.07832698
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)NC(C(=O)O)C
• Canonical SMILES: CC(C(=O)O)NS(=O)(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C9H15N3O4S/c1-5-8(7(3)12(4)10-5)17(15,16)11-6(2)9(13)14/h6,11H,1-4H3,(H,13,14)
• InChIKey: AIWDQGVOTGOVPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trimethyl-1H-pyrazole-4-sulfonamido)propanoic acid
• IUPAC Traditional name: 2-(trimethylpyrazole-4-sulfonamido)propanoic acid
• Synonyms: 2-(1,3,5-trimethyl-1H-pyrazole-4-sulfonamido)propanoic acid

Database IDs

• MDL Number: MFCD11647273
• PubChem SID: 180668396
• PubChem CID: 43092678

CALCULATED PROPERTIES

• Acid pKa: 3.0775604
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8464465
• LogD (pH = 7.4): -3.869788
• Log P: -0.74272096
• Molar Refractivity: 72.3357 cm^3
• Polarizability: 23.938046 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 0.244

Product Information

• Purity: 95%