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

• ChemBase ID: 115988
• Molecular Formular: C13H14N2O3S
• Molecular Mass: 278.32686
• Monoisotopic Mass: 278.07251332
• SMILES: c1(nc2c(s1)cccc2OCC)N1CC(C1)C(=O)O
• Canonical SMILES: CCOc1cccc2c1nc(s2)N1CC(C1)C(=O)O
• InChI: InChI=1S/C13H14N2O3S/c1-2-18-9-4-3-5-10-11(9)14-13(19-10)15-6-8(7-15)12(16)17/h3-5,8H,2,6-7H2,1H3,(H,16,17)
• InChIKey: CQNLMFJOGBAVJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091773
• PubChem SID: 162102212
• PubChem CID: 52903663

CALCULATED PROPERTIES

• Acid pKa: 4.3009496
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3724593
• LogD (pH = 7.4): -0.36495864
• Log P: 2.6006906
• Molar Refractivity: 71.1143 cm^3
• Polarizability: 28.283983 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.629

Product Information

• Purity: 95+%