1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid

• ChemBase ID: 116013
• Molecular Formular: C11H8F2N2O2S
• Molecular Mass: 270.2552264
• Monoisotopic Mass: 270.02745495
• SMILES: c1(nc2c(s1)cc(cc2F)F)N1CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CN(C1)c1sc2c(n1)c(F)cc(c2)F
• InChI: InChI=1S/C11H8F2N2O2S/c12-6-1-7(13)9-8(2-6)18-11(14-9)15-3-5(4-15)10(16)17/h1-2,5H,3-4H2,(H,16,17)
• InChIKey: LQBIHQZVJAWRMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
• Synonyms: 1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD21091798
• PubChem SID: 162101464
• PubChem CID: 52903713

CALCULATED PROPERTIES

• Acid pKa: 4.1932783
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3603911
• LogD (pH = 7.4): -0.35209495
• Log P: 2.6869578
• Molar Refractivity: 60.3353 cm^3
• Polarizability: 23.443758 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.712

Product Information

• Purity: 95+%