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

• ChemBase ID: 115989
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: c1(nc2c(s1)cccc2C)N1CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CN(C1)c1sc2c(n1)c(C)ccc2
• InChI: InChI=1S/C12H12N2O2S/c1-7-3-2-4-9-10(7)13-12(17-9)14-5-8(6-14)11(15)16/h2-4,8H,5-6H2,1H3,(H,15,16)
• InChIKey: IOYFANQCZHJMFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091774
• PubChem SID: 162100925
• PubChem CID: 52903665

CALCULATED PROPERTIES

• Acid pKa: 4.7571764
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.082915
• LogD (pH = 7.4): 0.30854136
• Log P: 2.8061943
• Molar Refractivity: 64.9437 cm^3
• Polarizability: 25.668037 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.63

Product Information

• Purity: 95+%