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

• ChemBase ID: 115995
• Molecular Formular: C11H9ClN2O2S
• Molecular Mass: 268.71936
• Monoisotopic Mass: 268.00732622
• SMILES: c1(N2CC(C2)C(=O)O)nc2c(s1)cc(cc2)Cl
• Canonical SMILES: OC(=O)C1CN(C1)c1nc2c(s1)cc(cc2)Cl
• InChI: InChI=1S/C11H9ClN2O2S/c12-7-1-2-8-9(3-7)17-11(13-8)14-4-6(5-14)10(15)16/h1-3,6H,4-5H2,(H,15,16)
• InChIKey: VPMZYXSEVGWMSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091780
• PubChem SID: 162101428
• PubChem CID: 52903677

CALCULATED PROPERTIES

• Acid pKa: 4.3524604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8119928
• LogD (pH = 7.4): 0.06789952
• Log P: 2.868565
• Molar Refractivity: 64.7073 cm^3
• Polarizability: 25.826405 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.963

Product Information

• Purity: 95+%