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

• ChemBase ID: 116091
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: c1(nc2c(s1)cc(cc2)CC)N(CC(=O)O)C
• Canonical SMILES: CCc1ccc2c(c1)sc(n2)N(CC(=O)O)C
• InChI: InChI=1S/C12H14N2O2S/c1-3-8-4-5-9-10(6-8)17-12(13-9)14(2)7-11(15)16/h4-6H,3,7H2,1-2H3,(H,15,16)
• InChIKey: VDGIYRFFSNXTNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091850
• PubChem SID: 162100513
• PubChem CID: 56724780

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.518617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2945266
• LogD (pH = 7.4): 0.52840114
• Log P: 3.1886117
• Molar Refractivity: 66.7574 cm^3
• Polarizability: 26.388964 Å^3
• Polar Surface Area: 53.43 Å^2

PROPERTIES

Physical Property

• Partition Coefficient: 2.551

Product Information

• Purity: 95%