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

• ChemBase ID: 116093
• Molecular Formular: C14H18N2O2S
• Molecular Mass: 278.36992
• Monoisotopic Mass: 278.10889883
• SMILES: c1(nc2c(s1)cc(cc2)CCCC)N(CC(=O)O)C
• Canonical SMILES: CCCCc1ccc2c(c1)sc(n2)N(CC(=O)O)C
• InChI: InChI=1S/C14H18N2O2S/c1-3-4-5-10-6-7-11-12(8-10)19-14(15-11)16(2)9-13(17)18/h6-8H,3-5,9H2,1-2H3,(H,17,18)
• InChIKey: OMQXMPXBYJTBHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091852
• PubChem SID: 162100514
• PubChem CID: 56724782

CALCULATED PROPERTIES

• Acid pKa: 4.516069
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1815622
• LogD (pH = 7.4): 1.4156443
• Log P: 4.077555
• Molar Refractivity: 75.9594 cm^3
• Polarizability: 30.067108 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.435

Product Information

• Purity: 95%