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

• ChemBase ID: 116087
• Molecular Formular: C12H14N2O3S
• Molecular Mass: 266.31616
• Monoisotopic Mass: 266.07251332
• SMILES: c1(nc2c(s1)cc(cc2)OCC)N(CC(=O)O)C
• Canonical SMILES: CCOc1ccc2c(c1)sc(n2)N(CC(=O)O)C
• InChI: InChI=1S/C12H14N2O3S/c1-3-17-8-4-5-9-10(6-8)18-12(13-9)14(2)7-11(15)16/h4-6H,3,7H2,1-2H3,(H,15,16)
• InChIKey: JSXKFWMTFVGDSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091846
• PubChem SID: 162101635
• PubChem CID: 56724776

CALCULATED PROPERTIES

• Acid pKa: 4.177756
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1834837
• LogD (pH = 7.4): -0.5048648
• Log P: 2.3389418
• Molar Refractivity: 68.327 cm^3
• Polarizability: 27.162054 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.075

Product Information

• Purity: 95%