2-[(4,6-dichloro-1,3-benzothiazol-2-yl)(methyl)amino]acetic acid

• ChemBase ID: 116104
• Molecular Formular: C10H8Cl2N2O2S
• Molecular Mass: 291.15372
• Monoisotopic Mass: 289.96835387
• SMILES: c1(nc2c(s1)cc(cc2Cl)Cl)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(c1sc2c(n1)c(Cl)cc(c2)Cl)C
• InChI: InChI=1S/C10H8Cl2N2O2S/c1-14(4-8(15)16)10-13-9-6(12)2-5(11)3-7(9)17-10/h2-3H,4H2,1H3,(H,15,16)
• InChIKey: XFPQHJKYBLXNAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,6-dichloro-1,3-benzothiazol-2-yl)(methyl)amino]acetic acid
• IUPAC Traditional name: [(4,6-dichloro-1,3-benzothiazol-2-yl)(methyl)amino]acetic acid
• Synonyms: N-(4,6-dichloro-1,3-benzothiazol-2-yl)-N-methylglycine

Database IDs

• MDL Number: MFCD21091863
• PubChem SID: 162102183
• PubChem CID: 56724793

CALCULATED PROPERTIES

• Acid pKa: 4.018543
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.09507
• LogD (pH = 7.4): 0.44051164
• Log P: 3.5918384
• Molar Refractivity: 66.7248 cm^3
• Polarizability: 26.677183 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.997

Product Information

• Purity: 95%