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

• ChemBase ID: 116090
• Molecular Formular: C10H9BrN2O2S
• Molecular Mass: 301.15966
• Monoisotopic Mass: 299.95681054
• SMILES: c1(nc2c(s1)cc(cc2)Br)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(c1nc2c(s1)cc(cc2)Br)C
• InChI: InChI=1S/C10H9BrN2O2S/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: DRQQENCCXPXMNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091849
• PubChem SID: 162100928
• PubChem CID: 56724779

CALCULATED PROPERTIES

• Acid pKa: 3.7437236
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3243341
• LogD (pH = 7.4): -0.16451737
• Log P: 2.9324853
• Molar Refractivity: 64.738 cm^3
• Polarizability: 25.677797 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.576

Product Information

• Purity: 95%