3-(dimethyl-1,2-oxazole-4-sulfonamido)propanoic acid

• ChemBase ID: 31542
• Molecular Formular: C8H12N2O5S
• Molecular Mass: 248.25628
• Monoisotopic Mass: 248.04669249
• SMILES: S(=O)(=O)(c1c(onc1C)C)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C8H12N2O5S/c1-5-8(6(2)15-10-5)16(13,14)9-4-3-7(11)12/h9H,3-4H2,1-2H3,(H,11,12)
• InChIKey: KFDDOJIQYQOKSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1,2-oxazole-4-sulfonamido)propanoic acid
• IUPAC Traditional name: 3-(dimethyl-1,2-oxazole-4-sulfonamido)propanoic acid
• Synonyms: 3-(3,5-Dimethyl-isoxazole-4-sulfonylamino)-propionic acid; 3-{[(3,5-dimethylisoxazol-4-yl)sulfonyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD07339536
• PubChem SID: 160994849
• PubChem CID: 16226720

CALCULATED PROPERTIES

• Acid pKa: 3.5534048
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7277129
• LogD (pH = 7.4): -4.1851563
• Log P: -0.7865744
• Molar Refractivity: 55.0798 cm^3
• Polarizability: 21.455553 Å^3
• Polar Surface Area: 109.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 0.422

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%