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

• ChemBase ID: 116002
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: c1(N2CC(C2)C(=O)O)nc2c(s1)cc(cc2)CC
• Canonical SMILES: CCc1ccc2c(c1)sc(n2)N1CC(C1)C(=O)O
• InChI: InChI=1S/C13H14N2O2S/c1-2-8-3-4-10-11(5-8)18-13(14-10)15-6-9(7-15)12(16)17/h3-5,9H,2,6-7H2,1H3,(H,16,17)
• InChIKey: XHBYDGRJJAQGSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091787
• PubChem SID: 162101429
• PubChem CID: 52903691

CALCULATED PROPERTIES

• Acid pKa: 4.530725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3227348
• LogD (pH = 7.4): 0.55558693
• Log P: 3.207686
• Molar Refractivity: 69.5447 cm^3
• Polarizability: 27.503706 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.144

Product Information

• Purity: 95+%