ethyl 2-(1,3-benzothiazol-2-yl)acetate

• ChemBase ID: 266323
• Molecular Formular: C11H11NO2S
• Molecular Mass: 221.27554
• Monoisotopic Mass: 221.0510496
• SMILES: c1(nc2c(s1)cccc2)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C11H11NO2S/c1-2-14-11(13)7-10-12-8-5-3-4-6-9(8)15-10/h3-6H,2,7H2,1H3
• InChIKey: VYMJUZXFYAREJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1,3-benzothiazol-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(1,3-benzothiazol-2-yl)acetate
• Synonyms: ethyl 2-(1,3-benzothiazol-2-yl)acetate; 2-(2-BENZOTHIAZOLYL)ACETIC ACID ETHYL ESTER

Database IDs

• CAS Number: 29182-42-1
• MDL Number: MFCD00546397
• PubChem SID: 164322233
• PubChem CID: 359796

CALCULATED PROPERTIES

• Acid pKa: 19.371521
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6314008
• LogD (pH = 7.4): 2.6314662
• Log P: 2.6314669
• Molar Refractivity: 57.4312 cm^3
• Polarizability: 23.750237 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.287

Product Information

• Purity: 95%; 98%