2,3-bis(acetyloxy)-3-(1,3-benzothiazol-2-yl)propanoic acid

• ChemBase ID: 250246
• Molecular Formular: C14H13NO6S
• Molecular Mass: 323.32112
• Monoisotopic Mass: 323.04635814
• SMILES: c1(C(C(C(=O)O)OC(=O)C)OC(=O)C)nc2c(s1)cccc2
• Canonical SMILES: CC(=O)OC(C(c1nc2c(s1)cccc2)OC(=O)C)C(=O)O
• InChI: InChI=1S/C14H13NO6S/c1-7(16)20-11(12(14(18)19)21-8(2)17)13-15-9-5-3-4-6-10(9)22-13/h3-6,11-12H,1-2H3,(H,18,19)
• InChIKey: SDFBJNWQKYDBAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 97338-86-8
• MDL Number: MFCD01557394
• PubChem SID: 164306156
• PubChem CID: 2898156

CALCULATED PROPERTIES

• Acid pKa: 3.7641466
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.22632706
• LogD (pH = 7.4): -1.7664088
• Log P: 1.5133332
• Molar Refractivity: 73.4421 cm^3
• Polarizability: 30.676691 Å^3
• Polar Surface Area: 102.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 1.457

Product Information

• Purity: 95%