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

• ChemBase ID: 115993
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: c1(nc2c(s1)cccc2CC)N1CC(C1)C(=O)O
• Canonical SMILES: CCc1cccc2c1nc(s2)N1CC(C1)C(=O)O
• InChI: InChI=1S/C13H14N2O2S/c1-2-8-4-3-5-10-11(8)14-13(18-10)15-6-9(7-15)12(16)17/h3-5,9H,2,6-7H2,1H3,(H,16,17)
• InChIKey: DLPUNOFYNCFOGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091778
• PubChem SID: 162101427
• PubChem CID: 52903673

CALCULATED PROPERTIES

• Acid pKa: 4.631093
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.416754
• LogD (pH = 7.4): 0.64264905
• Log P: 3.230555
• Molar Refractivity: 69.5447 cm^3
• Polarizability: 27.504887 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.105

Product Information

• Purity: 95+%