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

• ChemBase ID: 116086
• Molecular Formular: C11H12N2O3S
• Molecular Mass: 252.28958
• Monoisotopic Mass: 252.05686325
• SMILES: c1(nc2c(s1)cc(cc2)OC)N(CC(=O)O)C
• Canonical SMILES: COc1ccc2c(c1)sc(n2)N(CC(=O)O)C
• InChI: InChI=1S/C11H12N2O3S/c1-13(6-10(14)15)11-12-8-4-3-7(16-2)5-9(8)17-11/h3-5H,6H2,1-2H3,(H,14,15)
• InChIKey: DSDRAUGWQHHBJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091845
• PubChem SID: 162101438
• PubChem CID: 56724775

CALCULATED PROPERTIES

• Acid pKa: 4.1800203
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.82848585
• LogD (pH = 7.4): -0.8604426
• Log P: 1.980705
• Molar Refractivity: 63.5784 cm^3
• Polarizability: 25.32866 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.734

Product Information

• Purity: 95%