methyl 5-fluoro-1H-1,3-benzodiazole-2-carboxylate

• ChemBase ID: 803456
• Molecular Formular: C9H7FN2O2
• Molecular Mass: 194.1624832
• Monoisotopic Mass: 194.04915569
• SMILES: c12[nH]c(nc1cc(cc2)F)C(=O)OC
• Canonical SMILES: COC(=O)c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C9H7FN2O2/c1-14-9(13)8-11-6-3-2-5(10)4-7(6)12-8/h2-4H,1H3,(H,11,12)
• InChIKey: KRUUHHRJIZQRSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-fluoro-1H-1,3-benzodiazole-2-carboxylate; methyl 6-fluoro-1H-1,3-benzodiazole-2-carboxylate
• IUPAC Traditional name: methyl 5-fluoro-1H-1,3-benzodiazole-2-carboxylate; methyl 5-fluoro-3H-1,3-benzodiazole-2-carboxylate
• Synonyms: 5-FLUORO-1H-BENZOIMIDAZOLE-2-CARBOXYLIC ACID METHYL ESTER; 6-FLUORO-1H-BENZOIMIDAZOLE-2-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 885280-04-6

CALCULATED PROPERTIES

• Acid pKa: 7.309919
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5770919
• LogD (pH = 7.4): 1.2958119
• Log P: 1.5832278
• Molar Refractivity: 46.6874 cm^3
• Polarizability: 18.774673 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%