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

• ChemBase ID: 116069
• Molecular Formular: C11H9ClN2O2S
• Molecular Mass: 268.71936
• Monoisotopic Mass: 268.00732622
• SMILES: c1(nc2c(s1)cccc2Cl)N1CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CN(C1)c1sc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C11H9ClN2O2S/c12-7-2-1-3-8-9(7)13-11(17-8)14-4-6(5-14)10(15)16/h1-3,6H,4-5H2,(H,15,16)
• InChIKey: UTPBSZXYIFIAHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091833
• PubChem SID: 162100823
• PubChem CID: 52903758

CALCULATED PROPERTIES

• Acid pKa: 4.373809
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8467605
• LogD (pH = 7.4): 0.09522689
• Log P: 3.0055985
• Molar Refractivity: 64.7073 cm^3
• Polarizability: 25.85038 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.924

Product Information

• Purity: 95+%