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

• ChemBase ID: 116001
• Molecular Formular: C11H9BrN2O2S
• Molecular Mass: 313.17036
• Monoisotopic Mass: 311.95681054
• SMILES: c1(N2CC(C2)C(=O)O)nc2c(s1)cc(cc2)Br
• Canonical SMILES: OC(=O)C1CN(C1)c1nc2c(s1)cc(cc2)Br
• InChI: InChI=1S/C11H9BrN2O2S/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: RQAWQUXBDOCKRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091786
• PubChem SID: 162100856
• PubChem CID: 52903689

CALCULATED PROPERTIES

• Acid pKa: 3.8662329
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4788283
• LogD (pH = 7.4): -0.08640603
• Log P: 2.9748266
• Molar Refractivity: 67.5253 cm^3
• Polarizability: 26.792192 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.169

Product Information

• Purity: 95+%