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

• ChemBase ID: 116094
• Molecular Formular: C10H9FN2O2S
• Molecular Mass: 240.2540632
• Monoisotopic Mass: 240.03687676
• SMILES: c1(nc2c(s1)cc(cc2)F)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(c1nc2c(s1)cc(cc2)F)C
• InChI: InChI=1S/C10H9FN2O2S/c1-13(5-9(14)15)10-12-7-3-2-6(11)4-8(7)16-10/h2-4H,5H2,1H3,(H,14,15)
• InChIKey: TUBJWAYSNIBJDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091853
• PubChem SID: 162101200
• PubChem CID: 56724783

CALCULATED PROPERTIES

• Acid pKa: 4.2482133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2202101
• LogD (pH = 7.4): -0.49679047
• Log P: 2.3511825
• Molar Refractivity: 57.3316 cm^3
• Polarizability: 22.528503 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.931

Product Information

• Purity: 95%