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

• ChemBase ID: 116078
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: c1(nc2c(s1)cccc2C)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(c1sc2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C11H12N2O2S/c1-7-4-3-5-8-10(7)12-11(16-8)13(2)6-9(14)15/h3-5H,6H2,1-2H3,(H,14,15)
• InChIKey: PIJQMJLUXFEBML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091837
• PubChem SID: 162101199
• PubChem CID: 56724768

CALCULATED PROPERTIES

• Acid pKa: 4.677401
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9926424
• LogD (pH = 7.4): 0.21784283
• Log P: 2.773431
• Molar Refractivity: 62.1564 cm^3
• Polarizability: 24.55293 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.037

Product Information

• Purity: 95%