3-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)propanoic acid

• ChemBase ID: 17302
• Molecular Formular: C10H9NO3S
• Molecular Mass: 223.24836
• Monoisotopic Mass: 223.03031415
• SMILES: c12n(c(=O)sc1cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(=O)sc2c1cccc2
• InChI: InChI=1S/C10H9NO3S/c12-9(13)5-6-11-7-3-1-2-4-8(7)15-10(11)14/h1-4H,5-6H2,(H,12,13)
• InChIKey: MNJIHLQXWFMJRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)propanoic acid
• IUPAC Traditional name: 3-(2-oxo-1,3-benzothiazol-3-yl)propanoic acid
• Synonyms: 3-(2-oxobenzo[d]thiazol-3(2H)-yl)propanoic acid; 3-(2-Oxo-1,3-benzothiazol-3(2H)-yl)propanoic acid; 3-(2-Oxo-benzothiazol-3-yl)-propionic acid

Database IDs

• CAS Number: 883-50-1
• MDL Number: MFCD00778640
• PubChem SID: 160980609
• PubChem CID: 651861

CALCULATED PROPERTIES

• Acid pKa: 3.6817744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24784385
• LogD (pH = 7.4): -1.7441506
• Log P: 1.5685766
• Molar Refractivity: 56.6074 cm^3
• Polarizability: 21.790735 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.593

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%