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

• ChemBase ID: 57710
• Molecular Formular: C9H7NO3S
• Molecular Mass: 209.22178
• Monoisotopic Mass: 209.01466409
• SMILES: n1(c(=O)sc2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=O)sc2c1cccc2
• InChI: InChI=1S/C9H7NO3S/c11-8(12)5-10-6-3-1-2-4-7(6)14-9(10)13/h1-4H,5H2,(H,11,12)
• InChIKey: SXOCCTHWTPGZHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 945-03-9
• MDL Number: MFCD00796503
• PubChem SID: 162062473
• PubChem CID: 704583

CALCULATED PROPERTIES

• Acid pKa: 3.328666
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.82405835
• LogD (pH = 7.4): -2.088307
• Log P: 1.3315638
• Molar Refractivity: 51.908 cm^3
• Polarizability: 19.962505 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.505

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%