2-chloro-1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazole

• ChemBase ID: 98274
• Molecular Formular: C14H10ClFN2
• Molecular Mass: 260.6940032
• Monoisotopic Mass: 260.05165423
• SMILES: n1c(Cl)n(c2c1cccc2)Cc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)Cn1c(Cl)nc2c1cccc2
• InChI: InChI=1S/C14H10ClFN2/c15-14-17-12-3-1-2-4-13(12)18(14)9-10-5-7-11(16)8-6-10/h1-8H,9H2
• InChIKey: PGXALMVNIRPELS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-chloro-1-[(4-fluorophenyl)methyl]-1,3-benzodiazole
• Synonyms: 2-Chloro-1-(4-fluorobenzyl)benzimidazole; 2-Chloro-1-(4-fluorobenzyl)-1H-benzimidazole; 1-(4-Fluorobenzyl)-2-chlorobenzimidazole; 2-Chloro-1-(4-fluorobenzyl)-1H-benzimidazole; 2-Chloro-1-(4-fluorobenzyl)benzimidazole; 1-(4-fluorobenzyl)-2-chlorobenzimidazole; 1-(4-氟苄基)-2-氯苯并咪唑; 2-氯-1-(4-氟苄基)-1H-苯并咪唑; 2-氯-1-(4-氟苄基)苯并咪唑

Database IDs

• CAS Number: 84946-20-3
• MDL Number: MFCD00800240
• PubChem SID: 162084724; 24880219
• PubChem CID: 3020241

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2627277
• LogD (pH = 7.4): 4.2643485
• Log P: 4.2643695
• Molar Refractivity: 69.7201 cm^3
• Polarizability: 27.59843 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 83-86°C; 83-87 °C(lit.)

Safety Information

• Storage Condition: Refrigerator
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H10ClFN2

DETAILS

Sigma Aldrich - 568694

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - C366290

A novel aldose reductase (ALR2) inhibitor. It is used for preparation of disubstituted benzimidazole derivative as anti-allergic agent (Mizolastine).

REFERENCES

• Masson, E., et al.: Drugs, 39, 190 ( 1990), Lindstad, R., et al.: Eur. J. Biochem., 221, 847 (1994)
• Chien, D., et al.: J. Pharm. Sci., 86, 1180 (1994)
• Harrison, D., et al.: Biochemistry, 36, 16134 (1994)
• Da Settimo, F., et al.: J. Med. Chem., 44, 316 (