1-(4-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid

• ChemBase ID: 115994
• Molecular Formular: C11H9FN2O2S
• Molecular Mass: 252.2647632
• Monoisotopic Mass: 252.03687676
• SMILES: c1(nc2c(s1)cccc2F)N1CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CN(C1)c1sc2c(n1)c(F)ccc2
• InChI: InChI=1S/C11H9FN2O2S/c12-7-2-1-3-8-9(7)13-11(17-8)14-4-6(5-14)10(15)16/h1-3,6H,4-5H2,(H,15,16)
• InChIKey: CTHHEAUKIQYEQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
• Synonyms: 1-(4-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD21091779
• PubChem SID: 162101634
• PubChem CID: 52903675

CALCULATED PROPERTIES

• Acid pKa: 4.419476
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4297266
• LogD (pH = 7.4): -0.3293505
• Log P: 2.5442557
• Molar Refractivity: 60.1189 cm^3
• Polarizability: 23.649927 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.485

Product Information

• Purity: 95+%