2-[(5,6-dimethoxy-1,3-benzothiazol-2-yl)(methyl)amino]acetic acid

• ChemBase ID: 116105
• Molecular Formular: C12H14N2O4S
• Molecular Mass: 282.31556
• Monoisotopic Mass: 282.06742794
• SMILES: c1(nc2c(s1)cc(c(c2)OC)OC)N(CC(=O)O)C
• Canonical SMILES: COc1cc2sc(nc2cc1OC)N(CC(=O)O)C
• InChI: InChI=1S/C12H14N2O4S/c1-14(6-11(15)16)12-13-7-4-8(17-2)9(18-3)5-10(7)19-12/h4-5H,6H2,1-3H3,(H,15,16)
• InChIKey: OKAALCMDIWYJRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5,6-dimethoxy-1,3-benzothiazol-2-yl)(methyl)amino]acetic acid
• IUPAC Traditional name: [(5,6-dimethoxy-1,3-benzothiazol-2-yl)(methyl)amino]acetic acid
• Synonyms: N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-methylglycine

Database IDs

• MDL Number: MFCD21091864
• PubChem SID: 162100827
• PubChem CID: 56724794

CALCULATED PROPERTIES

• Acid pKa: 4.084848
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3773275
• LogD (pH = 7.4): -1.185172
• Log P: 1.5215541
• Molar Refractivity: 70.0416 cm^3
• Polarizability: 27.871826 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.47674

Product Information

• Purity: 95%