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

• ChemBase ID: 813557
• Molecular Formular: C11H11ClN2O2
• Molecular Mass: 238.67024
• Monoisotopic Mass: 238.05090528
• SMILES: O(C(=O)Cc1[nH]c2c(n1)cc(cc2)Cl)CC
• Canonical SMILES: CCOC(=O)Cc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C11H11ClN2O2/c1-2-16-11(15)6-10-13-8-4-3-7(12)5-9(8)14-10/h3-5H,2,6H2,1H3,(H,13,14)
• InChIKey: COAIGDWAGRYSIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-chloro-1H-1,3-benzodiazol-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(5-chloro-1H-1,3-benzodiazol-2-yl)acetate
• Synonyms: ETHYL (5-CHLORO-1H-BENZIMIDAZOL-2-YL)ACETATE

Database IDs

• CAS Number: 83520-64-3

CALCULATED PROPERTIES

• Acid pKa: 10.49806
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2781067
• LogD (pH = 7.4): 2.379757
• Log P: 2.3815439
• Molar Refractivity: 60.0758 cm^3
• Polarizability: 24.646208 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%