2-[(5,7-dimethyl-1,3-benzothiazol-2-yl)(methyl)amino]acetic acid

• ChemBase ID: 116096
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: c1(nc2c(s1)c(cc(c2)C)C)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(c1nc2c(s1)c(C)cc(c2)C)C
• InChI: InChI=1S/C12H14N2O2S/c1-7-4-8(2)11-9(5-7)13-12(17-11)14(3)6-10(15)16/h4-5H,6H2,1-3H3,(H,15,16)
• InChIKey: PUWYWFPVUYBQSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5,7-dimethyl-1,3-benzothiazol-2-yl)(methyl)amino]acetic acid
• IUPAC Traditional name: [(5,7-dimethyl-1,3-benzothiazol-2-yl)(methyl)amino]acetic acid
• Synonyms: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-methylglycine

Database IDs

• MDL Number: MFCD21091855
• PubChem SID: 162100826
• PubChem CID: 56724785

CALCULATED PROPERTIES

• Acid pKa: 4.7938056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5374641
• LogD (pH = 7.4): 0.77338976
• Log P: 3.1763036
• Molar Refractivity: 67.1976 cm^3
• Polarizability: 26.314045 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.409

Product Information

• Purity: 95%