2-(4-methylbenzenesulfonamido)propanoic acid

• ChemBase ID: 11178
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: S(=O)(=O)(NC(C(=O)O)C)c1ccc(cc1)C
• Canonical SMILES: CC(C(=O)O)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C10H13NO4S/c1-7-3-5-9(6-4-7)16(14,15)11-8(2)10(12)13/h3-6,8,11H,1-2H3,(H,12,13)
• InChIKey: LQXKHFZRJYXXFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylbenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 2-(4-methylbenzenesulfonamido)propanoic acid
• Synonyms: 2-(p-Toluenesulfonylamino)propionic acid; Tos-DL-Ala-OH; N-(p-Toluenesulfonyl)-DL-alanine; 2-{[(4-Methylphenyl)sulfonyl]amino}propanoic acid; N-(对甲苯磺酰基)-DL-丙氨酸

Database IDs

• CAS Number: 4816-81-3
• MDL Number: MFCD00230250
• PubChem SID: 160974485
• PubChem CID: 362747

CALCULATED PROPERTIES

• Acid pKa: 3.132513
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9773053
• LogD (pH = 7.4): -2.0938432
• Log P: 1.3631216
• Molar Refractivity: 58.7323 cm^3
• Polarizability: 23.483969 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: >95%