2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)(methyl)amino]acetic acid

• ChemBase ID: 116101
• Molecular Formular: C12H14N2O4S
• Molecular Mass: 282.31556
• Monoisotopic Mass: 282.06742794
• SMILES: c1(nc2c(s1)c(ccc2OC)OC)N(CC(=O)O)C
• Canonical SMILES: COc1ccc(c2c1sc(n2)N(CC(=O)O)C)OC
• InChI: InChI=1S/C12H14N2O4S/c1-14(6-9(15)16)12-13-10-7(17-2)4-5-8(18-3)11(10)19-12/h4-5H,6H2,1-3H3,(H,15,16)
• InChIKey: NXNKPHIQMSJPAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)(methyl)amino]acetic acid
• IUPAC Traditional name: [(4,7-dimethoxy-1,3-benzothiazol-2-yl)(methyl)amino]acetic acid
• Synonyms: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-methylglycine

Database IDs

• MDL Number: MFCD21091860
• PubChem SID: 162100861
• PubChem CID: 56724790

CALCULATED PROPERTIES

• Acid pKa: 4.2127323
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7454488
• LogD (pH = 7.4): -0.9675574
• Log P: 1.9552271
• Molar Refractivity: 70.0416 cm^3
• Polarizability: 27.88628 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.649

Product Information

• Purity: 95%