ethyl 2-(5-chloro-1,3-benzothiazol-2-yl)acetate

• ChemBase ID: 285952
• Molecular Formular: C11H10ClNO2S
• Molecular Mass: 255.7206
• Monoisotopic Mass: 255.01207725
• SMILES: c1(nc2c(s1)ccc(c2)Cl)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1nc2c(s1)ccc(c2)Cl
• InChI: InChI=1S/C11H10ClNO2S/c1-2-15-11(14)6-10-13-8-5-7(12)3-4-9(8)16-10/h3-5H,2,6H2,1H3
• InChIKey: WQNHAHGRGWWDNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-chloro-1,3-benzothiazol-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(5-chloro-1,3-benzothiazol-2-yl)acetate
• Synonyms: ethyl 2-(5-chloro-1,3-benzothiazol-2-yl)acetate

Database IDs

• MDL Number: MFCD09953546
• PubChem SID: 180671483
• PubChem CID: 58622425

CALCULATED PROPERTIES

• Acid pKa: 19.371887
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2354717
• LogD (pH = 7.4): 3.235511
• Log P: 3.2355115
• Molar Refractivity: 62.236 cm^3
• Polarizability: 25.64208 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 3.027

Product Information

• Purity: 95%