2-[(4,6-difluoro-1,3-benzothiazol-2-yl)(methyl)amino]acetic acid

• ChemBase ID: 116102
• Molecular Formular: C10H8F2N2O2S
• Molecular Mass: 258.2445264
• Monoisotopic Mass: 258.02745495
• SMILES: c1(nc2c(s1)cc(cc2F)F)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(c1sc2c(n1)c(F)cc(c2)F)C
• InChI: InChI=1S/C10H8F2N2O2S/c1-14(4-8(15)16)10-13-9-6(12)2-5(11)3-7(9)17-10/h2-3H,4H2,1H3,(H,15,16)
• InChIKey: BDCIXMCWELEOBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)(methyl)amino]acetic acid
• IUPAC Traditional name: [(4,6-difluoro-1,3-benzothiazol-2-yl)(methyl)amino]acetic acid
• Synonyms: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-methylglycine

Database IDs

• MDL Number: MFCD21091861
• PubChem SID: 162101441
• PubChem CID: 56724791

CALCULATED PROPERTIES

• Acid pKa: 4.0340495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1901662
• LogD (pH = 7.4): -0.47135723
• Log P: 2.6691527
• Molar Refractivity: 57.548 cm^3
• Polarizability: 22.32988 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.119

Product Information

• Purity: 95%