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

• ChemBase ID: 115998
• Molecular Formular: C13H14N2O3S
• Molecular Mass: 278.32686
• Monoisotopic Mass: 278.07251332
• SMILES: c1(N2CC(C2)C(=O)O)nc2c(s1)cc(cc2)OCC
• Canonical SMILES: CCOc1ccc2c(c1)sc(n2)N1CC(C1)C(=O)O
• InChI: InChI=1S/C13H14N2O3S/c1-2-18-9-3-4-10-11(5-9)19-13(14-10)15-6-8(7-15)12(16)17/h3-5,8H,2,6-7H2,1H3,(H,16,17)
• InChIKey: ZITAINHUNXRGAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091783
• PubChem SID: 162100745
• PubChem CID: 52903683

CALCULATED PROPERTIES

• Acid pKa: 4.3105536
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3399876
• LogD (pH = 7.4): -0.38802737
• Log P: 2.3670027
• Molar Refractivity: 71.1143 cm^3
• Polarizability: 28.277748 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.668

Product Information

• Purity: 95+%