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

• ChemBase ID: 116076
• Molecular Formular: C11H12N2O3S
• Molecular Mass: 252.28958
• Monoisotopic Mass: 252.05686325
• SMILES: c1(nc2c(s1)cccc2OC)N(CC(=O)O)C
• Canonical SMILES: COc1cccc2c1nc(s2)N(CC(=O)O)C
• InChI: InChI=1S/C11H12N2O3S/c1-13(6-9(14)15)11-12-10-7(16-2)4-3-5-8(10)17-11/h3-5H,6H2,1-2H3,(H,14,15)
• InChIKey: BNBABTNOLSOWOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091835
• PubChem SID: 162100947
• PubChem CID: 56724766

CALCULATED PROPERTIES

• Acid pKa: 4.3875628
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0790794
• LogD (pH = 7.4): -0.67449945
• Log P: 2.2260776
• Molar Refractivity: 63.5784 cm^3
• Polarizability: 25.334862 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.695

Product Information

• Purity: 95%