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

• ChemBase ID: 54711
• Molecular Formular: C11H11BrN2O2
• Molecular Mass: 283.12124
• Monoisotopic Mass: 282.0003896
• SMILES: c1(nc2c([nH]1)ccc(c2)Br)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1nc2c([nH]1)ccc(c2)Br
• InChI: InChI=1S/C11H11BrN2O2/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: OVKDENCAYGBXKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-bromo-1H-1,3-benzodiazol-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(5-bromo-1H-1,3-benzodiazol-2-yl)acetate
• Synonyms: 5-Bromo-2-(2-ethoxy-2-oxoethyl)-1H-benzimidazole; Ethyl (5-bromo-1H-benzimidazol-2-yl)acetate 95+%; Ethyl 2-(5-bromo-1H-1,3-benzodiazol-2-yl)acetate; ETHYL (5-BROMO-1H-BENZIMIDAZOL-2-YL)ACETATE

Database IDs

• CAS Number: 944903-92-8
• MDL Number: MFCD09953557
• PubChem SID: 162059474
• PubChem CID: 53396432

CALCULATED PROPERTIES

• Acid pKa: 10.507797
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4369261
• LogD (pH = 7.4): 2.5443752
• Log P: 2.5462518
• Molar Refractivity: 62.8938 cm^3
• Polarizability: 25.547789 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144 °C; 142-144°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%