1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid

• ChemBase ID: 116012
• Molecular Formular: C13H14N2O4S
• Molecular Mass: 294.32626
• Monoisotopic Mass: 294.06742794
• SMILES: c1(nc2c(s1)c(ccc2OC)OC)N1CC(C1)C(=O)O
• Canonical SMILES: COc1ccc(c2c1sc(n2)N1CC(C1)C(=O)O)OC
• InChI: InChI=1S/C13H14N2O4S/c1-18-8-3-4-9(19-2)11-10(8)14-13(20-11)15-5-7(6-15)12(16)17/h3-4,7H,5-6H2,1-2H3,(H,16,17)
• InChIKey: SHCVATZDUCNYEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
• Synonyms: 1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD21091797
• PubChem SID: 162101655
• PubChem CID: 52903711

CALCULATED PROPERTIES

• Acid pKa: 4.0067406
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5573561
• LogD (pH = 7.4): -1.0838625
• Log P: 1.9481796
• Molar Refractivity: 72.8289 cm^3
• Polarizability: 29.002415 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.242

Product Information

• Purity: 95+%