1-(6-bromo-4-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid

• ChemBase ID: 116017
• Molecular Formular: C12H11BrN2O2S
• Molecular Mass: 327.19694
• Monoisotopic Mass: 325.9724606
• SMILES: c1(nc2c(s1)cc(cc2C)Br)N1CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CN(C1)c1sc2c(n1)c(C)cc(c2)Br
• InChI: InChI=1S/C12H11BrN2O2S/c1-6-2-8(13)3-9-10(6)14-12(18-9)15-4-7(5-15)11(16)17/h2-3,7H,4-5H2,1H3,(H,16,17)
• InChIKey: AXJDZPUGXDBEQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-bromo-4-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-(6-bromo-4-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
• Synonyms: 1-(6-bromo-4-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD21091802
• PubChem SID: 162100748
• PubChem CID: 52903721

CALCULATED PROPERTIES

• Acid pKa: 4.0334334
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1413763
• LogD (pH = 7.4): 0.506499
• Log P: 3.4303606
• Molar Refractivity: 72.5665 cm^3
• Polarizability: 28.532103 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.502

Product Information

• Purity: 95+%