2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)(methyl)amino]acetic acid

• ChemBase ID: 116108
• Molecular Formular: C11H11ClN2O3S
• Molecular Mass: 286.73464
• Monoisotopic Mass: 286.0178909
• SMILES: c1(nc2c(s1)c(ccc2OC)Cl)N(CC(=O)O)C
• Canonical SMILES: COc1ccc(c2c1nc(s2)N(CC(=O)O)C)Cl
• InChI: InChI=1S/C11H11ClN2O3S/c1-14(5-8(15)16)11-13-9-7(17-2)4-3-6(12)10(9)18-11/h3-4H,5H2,1-2H3,(H,15,16)
• InChIKey: MFPUEGSEEWWAGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)(methyl)amino]acetic acid
• IUPAC Traditional name: [(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)(methyl)amino]acetic acid
• Synonyms: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-methylglycine

Database IDs

• MDL Number: MFCD21091867
• PubChem SID: 162100930
• PubChem CID: 56724797

CALCULATED PROPERTIES

• Acid pKa: 4.179925
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4889772
• LogD (pH = 7.4): -0.2192132
• Log P: 2.8301222
• Molar Refractivity: 68.3832 cm^3
• Polarizability: 27.280197 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.285

Product Information

• Purity: 95%