2-[(6-methanesulfonyl-1,3-benzothiazol-2-yl)(methyl)amino]acetic acid

• ChemBase ID: 116089
• Molecular Formular: C11H12N2O4S2
• Molecular Mass: 300.35398
• Monoisotopic Mass: 300.02384887
• SMILES: c1(nc2c(s1)cc(S(=O)(=O)C)cc2)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(c1nc2c(s1)cc(cc2)S(=O)(=O)C)C
• InChI: InChI=1S/C11H12N2O4S2/c1-13(6-10(14)15)11-12-8-4-3-7(19(2,16)17)5-9(8)18-11/h3-5H,6H2,1-2H3,(H,14,15)
• InChIKey: MNTLCOOQWNCZTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-methanesulfonyl-1,3-benzothiazol-2-yl)(methyl)amino]acetic acid
• IUPAC Traditional name: [(6-methanesulfonyl-1,3-benzothiazol-2-yl)(methyl)amino]acetic acid
• Synonyms: N-methyl-N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]glycine

Database IDs

• MDL Number: MFCD21091848
• PubChem SID: 162101056
• PubChem CID: 56724778

CALCULATED PROPERTIES

• Acid pKa: 3.5700836
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7230875
• LogD (pH = 7.4): -2.1369004
• Log P: 1.0748947
• Molar Refractivity: 71.1188 cm^3
• Polarizability: 28.864843 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.976

Product Information

• Purity: 95%