1-(4,5-dimethyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid

• ChemBase ID: 116011
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: c1(nc2c(s1)ccc(c2C)C)N1CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CN(C1)c1sc2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C13H14N2O2S/c1-7-3-4-10-11(8(7)2)14-13(18-10)15-5-9(6-15)12(16)17/h3-4,9H,5-6H2,1-2H3,(H,16,17)
• InChIKey: YUGOOPMECUVLRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
• Synonyms: 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD21091796
• PubChem SID: 162101430
• PubChem CID: 52903709

CALCULATED PROPERTIES

• Acid pKa: 4.6868806
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5007062
• LogD (pH = 7.4): 0.73035574
• Log P: 3.2459512
• Molar Refractivity: 69.9849 cm^3
• Polarizability: 27.426916 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.926

Product Information

• Purity: 95+%