3-(pyridine-3-sulfonamido)propanoic acid

• ChemBase ID: 255353
• Molecular Formular: C8H10N2O4S
• Molecular Mass: 230.241
• Monoisotopic Mass: 230.03612781
• SMILES: S(=O)(=O)(c1cnccc1)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1cccnc1
• InChI: InChI=1S/C8H10N2O4S/c11-8(12)3-5-10-15(13,14)7-2-1-4-9-6-7/h1-2,4,6,10H,3,5H2,(H,11,12)
• InChIKey: ASLSNIKKDNRTMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridine-3-sulfonamido)propanoic acid
• IUPAC Traditional name: 3-(pyridine-3-sulfonamido)propanoic acid
• Synonyms: 3-[(pyridin-3-ylsulfonyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD09933429
• PubChem SID: 164311263
• PubChem CID: 24694896

CALCULATED PROPERTIES

• Acid pKa: 3.0623724
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1169004
• LogD (pH = 7.4): -4.171385
• Log P: -0.788645
• Molar Refractivity: 51.7397 cm^3
• Polarizability: 20.90237 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.346

Product Information

• Purity: 95%