1-(5,6-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid

• ChemBase ID: 116016
• Molecular Formular: C13H14N2O4S
• Molecular Mass: 294.32626
• Monoisotopic Mass: 294.06742794
• SMILES: c1(nc2c(s1)cc(c(c2)OC)OC)N1CC(C1)C(=O)O
• Canonical SMILES: COc1cc2sc(nc2cc1OC)N1CC(C1)C(=O)O
• InChI: InChI=1S/C13H14N2O4S/c1-18-9-3-8-11(4-10(9)19-2)20-13(14-8)15-5-7(6-15)12(16)17/h3-4,7H,5-6H2,1-2H3,(H,16,17)
• InChIKey: RLSOKNVJROPJSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5,6-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-(5,6-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
• Synonyms: 1-(5,6-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD21091801
• PubChem SID: 162101693
• PubChem CID: 52903719

CALCULATED PROPERTIES

• Acid pKa: 4.1957803
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.54457706
• LogD (pH = 7.4): -1.0870711
• Log P: 1.6237583
• Molar Refractivity: 72.8289 cm^3
• Polarizability: 28.98796 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.06974

Product Information

• Purity: 95+%