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

• ChemBase ID: 115996
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: c1(N2CC(C2)C(=O)O)nc2c(s1)cc(cc2)C
• Canonical SMILES: OC(=O)C1CN(C1)c1nc2c(s1)cc(cc2)C
• InChI: InChI=1S/C12H12N2O2S/c1-7-2-3-9-10(4-7)17-12(13-9)14-5-8(6-14)11(15)16/h2-4,8H,5-6H2,1H3,(H,15,16)
• InChIKey: NYQYJCHZDRIXHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091781
• PubChem SID: 162100812
• PubChem CID: 52903679

CALCULATED PROPERTIES

• Acid pKa: 4.54106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8870096
• LogD (pH = 7.4): 0.119050875
• Log P: 2.7643237
• Molar Refractivity: 64.9437 cm^3
• Polarizability: 25.66692 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.669

Product Information

• Purity: 95+%