2-[4-(1,3-benzothiazol-2-yl)phenoxy]propanoic acid

• ChemBase ID: 273785
• Molecular Formular: C16H13NO3S
• Molecular Mass: 299.34432
• Monoisotopic Mass: 299.06161428
• SMILES: c1(nc2c(s1)cccc2)c1ccc(OC(C(=O)O)C)cc1
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C16H13NO3S/c1-10(16(18)19)20-12-8-6-11(7-9-12)15-17-13-4-2-3-5-14(13)21-15/h2-10H,1H3,(H,18,19)
• InChIKey: MWPVGPUGWCAROK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,3-benzothiazol-2-yl)phenoxy]propanoic acid
• IUPAC Traditional name: 2-[4-(1,3-benzothiazol-2-yl)phenoxy]propanoic acid
• Synonyms: 2-[4-(1,3-benzothiazol-2-yl)phenoxy]propanoic acid

Database IDs

• MDL Number: MFCD09046173
• PubChem SID: 164329695
• PubChem CID: 16773802

CALCULATED PROPERTIES

• Acid pKa: 4.293434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7912056
• LogD (pH = 7.4): 1.0556095
• Log P: 4.0273185
• Molar Refractivity: 89.272 cm^3
• Polarizability: 32.60228 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 3.796

Product Information

• Purity: 95%