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

• ChemBase ID: 255051
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)Cc1nc2c([nH]1)cccc2.Cl
• InChI: InChI=1S/C11H12N2O2.ClH/c1-2-15-11(14)7-10-12-8-5-3-4-6-9(8)13-10;/h3-6H,2,7H2,1H3,(H,12,13);1H
• InChIKey: SPAVMDSRPWNZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1H-1,3-benzodiazol-2-yl)acetate hydrochloride
• IUPAC Traditional name: ethyl 2-(1H-1,3-benzodiazol-2-yl)acetate hydrochloride
• Synonyms: ethyl 1H-benzimidazol-2-ylacetate hydrochloride

Database IDs

• MDL Number: MFCD09971397
• PubChem SID: 164310961
• PubChem CID: 43810528

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.5993
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6188698
• LogD (pH = 7.4): 1.7748138
• Log P: 1.7774992
• Molar Refractivity: 55.271 cm^3
• Polarizability: 22.771763 Å^3
• Polar Surface Area: 54.98 Å^2

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 1.772

Product Information

• Purity: 95%