2-[(5-chloro-4-methyl-1,3-benzothiazol-2-yl)(methyl)amino]acetic acid

• ChemBase ID: 116107
• Molecular Formular: C11H11ClN2O2S
• Molecular Mass: 270.73524
• Monoisotopic Mass: 270.02297628
• SMILES: c1(nc2c(s1)ccc(c2C)Cl)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(c1sc2c(n1)c(C)c(cc2)Cl)C
• InChI: InChI=1S/C11H11ClN2O2S/c1-6-7(12)3-4-8-10(6)13-11(17-8)14(2)5-9(15)16/h3-4H,5H2,1-2H3,(H,15,16)
• InChIKey: FBYURQHDSIRDHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-chloro-4-methyl-1,3-benzothiazol-2-yl)(methyl)amino]acetic acid
• IUPAC Traditional name: [(5-chloro-4-methyl-1,3-benzothiazol-2-yl)(methyl)amino]acetic acid
• Synonyms: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-methylglycine

Database IDs

• MDL Number: MFCD21091866
• PubChem SID: 162100929
• PubChem CID: 56724796

CALCULATED PROPERTIES

• Acid pKa: 4.4123507
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3594239
• LogD (pH = 7.4): 0.60603714
• Log P: 3.332793
• Molar Refractivity: 66.9612 cm^3
• Polarizability: 26.463963 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.627

Product Information

• Purity: 95%