3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoic acid

• ChemBase ID: 271789
• Molecular Formular: C11H8F3NO2S
• Molecular Mass: 275.2469296
• Monoisotopic Mass: 275.02278416
• SMILES: n1c(sc2c1cc(C(F)(F)F)cc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nc2c(s1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C11H8F3NO2S/c12-11(13,14)6-1-2-8-7(5-6)15-9(18-8)3-4-10(16)17/h1-2,5H,3-4H2,(H,16,17)
• InChIKey: AFEGGPMARRPYGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoic acid
• Synonyms: 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoic acid

Database IDs

• MDL Number: MFCD08271870
• PubChem SID: 164327699
• PubChem CID: 7131997

CALCULATED PROPERTIES

• Acid pKa: 4.3876467
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7939876
• LogD (pH = 7.4): 0.040010367
• Log P: 2.9392476
• Molar Refractivity: 58.4364 cm^3
• Polarizability: 22.890007 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.801

Product Information

• Purity: 95%