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

• ChemBase ID: 116075
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: c1(nc2c(s1)cccc2)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C10H10N2O2S/c1-12(6-9(13)14)10-11-7-4-2-3-5-8(7)15-10/h2-5H,6H2,1H3,(H,13,14)
• InChIKey: USYIIHFJNNAEMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09729971
• PubChem SID: 162100512
• PubChem CID: 13588759

CALCULATED PROPERTIES

• Acid pKa: 4.5170074
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3401726
• LogD (pH = 7.4): -0.42677024
• Log P: 2.383749
• Molar Refractivity: 57.1152 cm^3
• Polarizability: 22.795206 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Partition Coefficient: 1.741
• Hydrophobicity(logP): 2.308

Product Information

• Purity: 95%