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

• ChemBase ID: 116109
• Molecular Formular: C11H12N2O3S
• Molecular Mass: 252.28958
• Monoisotopic Mass: 252.05686325
• SMILES: c1(nc2c(s1)ccc(c2)OC)N(CC(=O)O)C
• Canonical SMILES: COc1ccc2c(c1)nc(s2)N(CC(=O)O)C
• InChI: InChI=1S/C11H12N2O3S/c1-13(6-10(14)15)11-12-8-5-7(16-2)3-4-9(8)17-11/h3-5H,6H2,1-2H3,(H,14,15)
• InChIKey: OPMSKQDXINLAHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091868
• PubChem SID: 162101005
• PubChem CID: 56724798

CALCULATED PROPERTIES

• Acid pKa: 4.179374
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.78503263
• LogD (pH = 7.4): -0.88794917
• Log P: 1.8848394
• Molar Refractivity: 63.5784 cm^3
• Polarizability: 25.331455 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%