CAS 84946-20-3|2-Chloro-1-(4-fluorobenzyl)-1H-benzimidazole|2-chloro-1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazole|2-chloro-1-[(4-fluorophenyl)methyl]-1,3-benzodiazole|2-氯-1-(4-氟苄基)苯并咪唑|1-(...

General Information

Structure

Molecular Formula

C₁₄H₁₀ClFN₂

Molecular Mass

260.6940032

Exact Mass

260.05165423

Charge

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

Canonic Smiles

Fc1ccc(cc1)Cn1c(Cl)nc2c1cccc2

Isomeric Smiles

n1c(Cl)n(c2c1cccc2)Cc1ccc(cc1)F

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

4.2627277

LogD (pH = 7.4)

4.2643485

Log P

4.2643695

Molar Refractivity

69.7201

Polarizability

27.59843

Polar Surface Area

17.82

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

2-Chloro-1-(4-fluorobenzyl)-1H-benzimidazole2-氯-1-(4-氟苄基)苯并咪唑1-(4-fluorobenzyl)-2-chlorobenzimidazole2-Chloro-1-(4-fluorobenzyl)-1H-benzimidazole2-氯-1-(4-氟苄基)-1H-苯并咪唑2-Chloro-1-(4-fluorobenzyl)benzimidazole2-Chloro-1-(4-fluorobenzyl)benzimidazole1-(4-Fluorobenzyl)-2-chlorobenzimidazole1-(4-氟苄基)-2-氯苯并咪唑

IUPAC name

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

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

MDL Number

PubChem SID

CAS Number

PubChem CID

Registration numbers

Properties

Safety Information

German water hazard class

MSDS Link

Download link

Personal Protective Equipment

Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Storage Condition

Refrigerator

Product Information

C14H10ClFN2

97%

Download link

Physical Property

83-87 °C(lit.)

83-86°C

Chloroform

White Solid

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

568694

Packaging
1, 5 g in glass bottle

TRC

C366290

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

Molecule Details

References

PubChem Literature

From Data Sources

• 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 (

• Masson, E., et al.: Drugs, 39, 190 ( 1990), Lindstad, R., et al.: Eur. J. Biochem., 221, 847 (1994)

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

Synonyms

IUPAC name

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

IUPAC Traditional name

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

Registration numbers

MDL Number

PubChem SID

CAS Number

PubChem CID

Molecule Details

568694

Packaging
1, 5 g in glass bottle

TRC

C366290

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

References

PubChem Literature

From Data Sources

• 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 (

• Masson, E., et al.: Drugs, 39, 190 ( 1990), Lindstad, R., et al.: Eur. J. Biochem., 221, 847 (1994)

Bioactivity

PubChem BioAssay

Properties

Safety Information

German water hazard class

MSDS Link

Download link

Personal Protective Equipment

Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Storage Condition

Refrigerator

Product Information

C14H10ClFN2

97%

Download link

Physical Property

83-87 °C(lit.)

83-86°C

Chloroform

White Solid

Molecule

ID:98274