3-(6-bromo-2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)propanoic acid

• ChemBase ID: 57712
• Molecular Formular: C10H8BrNO3S
• Molecular Mass: 302.14442
• Monoisotopic Mass: 300.94082612
• SMILES: c1(=O)n(c2c(s1)cc(cc2)Br)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(=O)sc2c1ccc(c2)Br
• InChI: InChI=1S/C10H8BrNO3S/c11-6-1-2-7-8(5-6)16-10(15)12(7)4-3-9(13)14/h1-2,5H,3-4H2,(H,13,14)
• InChIKey: JOAISFNQNSIVHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-bromo-2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)propanoic acid
• IUPAC Traditional name: 3-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)propanoic acid
• Synonyms: 3-(6-Bromo-2-oxo-1,3-benzothiazol-3(2H)-yl)propanoic acid

Database IDs

• MDL Number: MFCD13248712
• PubChem SID: 162062475
• PubChem CID: 44247276

CALCULATED PROPERTIES

• Acid pKa: 2.9564657
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16477773
• LogD (pH = 7.4): -1.1422102
• Log P: 2.3373291
• Molar Refractivity: 64.2302 cm^3
• Polarizability: 24.73743 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false