1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]azetidine-3-carboxylic acid

• ChemBase ID: 116006
• Molecular Formular: C12H9F3N2O3S
• Molecular Mass: 318.2716696
• Monoisotopic Mass: 318.02859782
• SMILES: c1(N2CC(C2)C(=O)O)nc2c(s1)cc(OC(F)(F)F)cc2
• Canonical SMILES: OC(=O)C1CN(C1)c1nc2c(s1)cc(cc2)OC(F)(F)F
• InChI: InChI=1S/C12H9F3N2O3S/c13-12(14,15)20-7-1-2-8-9(3-7)21-11(16-8)17-4-6(5-17)10(18)19/h1-3,6H,4-5H2,(H,18,19)
• InChIKey: SDWCEJKTERSUIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]azetidine-3-carboxylic acid
• Synonyms: 1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]azetidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD21091791
• PubChem SID: 162101029
• PubChem CID: 52903699

CALCULATED PROPERTIES

• Acid pKa: 4.2421446
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.516014
• LogD (pH = 7.4): 0.802027
• Log P: 3.6390846
• Molar Refractivity: 62.9728 cm^3
• Polarizability: 25.94805 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.76976

Product Information

• Purity: 95+%