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

• ChemBase ID: 116110
• Molecular Formular: C10H9ClN2O2S
• Molecular Mass: 256.70866
• Monoisotopic Mass: 256.00732622
• SMILES: c1(nc2c(s1)cccc2Cl)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(c1sc2c(n1)c(Cl)ccc2)C
• InChI: InChI=1S/C10H9ClN2O2S/c1-13(5-8(14)15)10-12-9-6(11)3-2-4-7(9)16-10/h2-4H,5H2,1H3,(H,14,15)
• InChIKey: DCQQNGVSCKPOOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091869
• PubChem SID: 162101165
• PubChem CID: 56724799

CALCULATED PROPERTIES

• Acid pKa: 4.2434254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7059958
• LogD (pH = 7.4): -0.018556079
• Log P: 2.9877937
• Molar Refractivity: 61.92 cm^3
• Polarizability: 24.734219 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.331

Product Information

• Purity: 95%