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

• ChemBase ID: 116095
• Molecular Formular: C11H9F3N2O3S
• Molecular Mass: 306.2609696
• Monoisotopic Mass: 306.02859782
• SMILES: c1(nc2c(s1)cc(OC(F)(F)F)cc2)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(c1nc2c(s1)cc(cc2)OC(F)(F)F)C
• InChI: InChI=1S/C11H9F3N2O3S/c1-16(5-9(17)18)10-15-7-3-2-6(4-8(7)20-10)19-11(12,13)14/h2-4H,5H2,1H3,(H,17,18)
• InChIKey: UOAAZCDVNVZFPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091854
• PubChem SID: 162102216
• PubChem CID: 56724784

CALCULATED PROPERTIES

• Acid pKa: 4.1069784
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3587065
• LogD (pH = 7.4): 0.68968755
• Log P: 3.6134553
• Molar Refractivity: 60.1855 cm^3
• Polarizability: 24.837898 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.17676

Product Information

• Purity: 95%