ethyl 2-(chloromethyl)-1H-1,3-benzodiazole-7-carboxylate

• ChemBase ID: 802188
• Molecular Formular: C11H11ClN2O2
• Molecular Mass: 238.67024
• Monoisotopic Mass: 238.05090528
• SMILES: c12[nH]c(nc1cccc2C(=O)OCC)CCl
• Canonical SMILES: CCOC(=O)c1cccc2c1[nH]c(n2)CCl
• InChI: InChI=1S/C11H11ClN2O2/c1-2-16-11(15)7-4-3-5-8-10(7)14-9(6-12)13-8/h3-5H,2,6H2,1H3,(H,13,14)
• InChIKey: OQSNFGLTXORGEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(chloromethyl)-1H-1,3-benzodiazole-7-carboxylate
• IUPAC Traditional name: ethyl 2-(chloromethyl)-3H-1,3-benzodiazole-4-carboxylate
• Synonyms: ETHYL 2-(CHLOROMETHYL)-1H-BENZIMIDAZOLE-7-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 9.461639
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2722895
• LogD (pH = 7.4): 2.2768068
• Log P: 2.2801974
• Molar Refractivity: 60.9363 cm^3
• Polarizability: 24.578627 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%