ethyl 5-chloro-1H-1,3-benzodiazole-2-carboxylate

• ChemBase ID: 810747
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: c12[nH]c(nc1cc(cc2)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C10H9ClN2O2/c1-2-15-10(14)9-12-7-4-3-6(11)5-8(7)13-9/h3-5H,2H2,1H3,(H,12,13)
• InChIKey: YOSDDOJQQIPOAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloro-1H-1,3-benzodiazole-2-carboxylate
• IUPAC Traditional name: ethyl 5-chloro-1H-1,3-benzodiazole-2-carboxylate
• Synonyms: 5-CHLORO-1H-BENZOIMIDAZOLE-2-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 30192-44-0

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.3981745
• LogD (pH = 7.4): 2.218914
• Log P: 2.4013784
• Molar Refractivity: 56.0244 cm^3
• Polarizability: 22.802546 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.592539
• H Acceptors: 2

PROPERTIES

Product Information

• Purity: 98%