3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropanoic acid

• ChemBase ID: 250245
• Molecular Formular: C10H9NO4S
• Molecular Mass: 239.24776
• Monoisotopic Mass: 239.02522877
• SMILES: c1(nc2c(s1)cccc2)C(C(C(=O)O)O)O
• Canonical SMILES: OC(C(c1nc2c(s1)cccc2)O)C(=O)O
• InChI: InChI=1S/C10H9NO4S/c12-7(8(13)10(14)15)9-11-5-3-1-2-4-6(5)16-9/h1-4,7-8,12-13H,(H,14,15)
• InChIKey: LSSZVQDQXRRRSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropanoic acid
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropanoic acid
• Synonyms: 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropanoic acid

Database IDs

• MDL Number: MFCD02699535
• PubChem SID: 164306155
• PubChem CID: 4562585

CALCULATED PROPERTIES

• Acid pKa: 3.761288
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1127127
• LogD (pH = 7.4): -2.6505222
• Log P: 0.6310823
• Molar Refractivity: 55.1391 cm^3
• Polarizability: 22.96643 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.214

Product Information

• Purity: 95%