2-[(4-fluoro-1,3-benzothiazol-2-yl)(methyl)amino]acetic acid

• ChemBase ID: 116083
• Molecular Formular: C10H9FN2O2S
• Molecular Mass: 240.2540632
• Monoisotopic Mass: 240.03687676
• SMILES: c1(nc2c(s1)cccc2F)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(c1sc2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C10H9FN2O2S/c1-13(5-8(14)15)10-12-9-6(11)3-2-4-7(9)16-10/h2-4H,5H2,1H3,(H,14,15)
• InChIKey: YPRJGYAQZGOOAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluoro-1,3-benzothiazol-2-yl)(methyl)amino]acetic acid
• IUPAC Traditional name: [(4-fluoro-1,3-benzothiazol-2-yl)(methyl)amino]acetic acid
• Synonyms: N-(4-fluoro-1,3-benzothiazol-2-yl)-N-methylglycine

Database IDs

• MDL Number: MFCD21091842
• PubChem SID: 162100754
• PubChem CID: 56724773

CALCULATED PROPERTIES

• Acid pKa: 4.289724
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2910757
• LogD (pH = 7.4): -0.4448783
• Log P: 2.5264509
• Molar Refractivity: 57.3316 cm^3
• Polarizability: 22.533894 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.892

Product Information

• Purity: 95%