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

• ChemBase ID: 116106
• Molecular Formular: C11H11BrN2O2S
• Molecular Mass: 315.18624
• Monoisotopic Mass: 313.9724606
• SMILES: c1(nc2c(s1)cc(cc2C)Br)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(c1sc2c(n1)c(C)cc(c2)Br)C
• InChI: InChI=1S/C11H11BrN2O2S/c1-6-3-7(12)4-8-10(6)13-11(17-8)14(2)5-9(15)16/h3-4H,5H2,1-2H3,(H,15,16)
• InChIKey: XDWQQOHYVWCWEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091865
• PubChem SID: 162100515
• PubChem CID: 56724795

CALCULATED PROPERTIES

• Acid pKa: 3.9201796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9942436
• LogD (pH = 7.4): 0.4193054
• Log P: 3.3977175
• Molar Refractivity: 69.7792 cm^3
• Polarizability: 27.417183 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.909

Product Information

• Purity: 95%