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[ CAS No. 2622-63-1 ] {[proInfo.proName]}

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Chemical Structure| 2622-63-1
Chemical Structure| 2622-63-1
Structure of 2622-63-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2622-63-1 ]

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Product Details of [ 2622-63-1 ]

CAS No. :2622-63-1 MDL No. :MFCD00005764
Formula : C14H12N2 Boiling Point : -
Linear Structure Formula :CH3C6H4N2CC6H5 InChI Key :POSRBSJJCMKQNU-UHFFFAOYSA-N
M.W : 208.26 Pubchem ID :75807
Synonyms :

Calculated chemistry of [ 2622-63-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.07
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 66.43
TPSA : 17.82 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 3.1
Log Po/w (WLOGP) : 3.24
Log Po/w (MLOGP) : 3.07
Log Po/w (SILICOS-IT) : 3.02
Consensus Log Po/w : 2.95

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.71
Solubility : 0.0404 mg/ml ; 0.000194 mol/l
Class : Soluble
Log S (Ali) : -3.14
Solubility : 0.15 mg/ml ; 0.000721 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.0
Solubility : 0.0021 mg/ml ; 0.0000101 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 2622-63-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2622-63-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 2622-63-1 ]

[ 2622-63-1 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 25148-68-9 ]
  • [ 100-52-7 ]
  • [ 2622-63-1 ]
  • 2
  • [ 64-17-5 ]
  • [ 100-52-7 ]
  • [ 4760-34-3 ]
  • [ 2622-63-1 ]
  • 3
  • [ 2622-63-1 ]
  • [ 36016-40-7 ]
  • [ 59523-27-2 ]
  • 4
  • [ 3652-92-4 ]
  • [ 882-33-7 ]
  • [ 2622-63-1 ]
  • [ 100-68-5 ]
  • [ 108-98-5 ]
  • 1,3-Dimethyl-2-phenylbenzenediazolium phenylthiolate [ No CAS ]
  • 5
  • [ 120914-33-2 ]
  • [ 6299-90-7 ]
  • [ 2622-63-1 ]
  • 6
  • [ 616-38-6 ]
  • [ 716-79-0 ]
  • [ 2622-63-1 ]
YieldReaction ConditionsOperation in experiment
With 1,8-diazabicyclo[5.4.0]undec-7-ene; In dichloromethane; EXAMPLE 4 Preparation of 1-Methyl-2-Phenylbenzimidazole Using DBU To a mixture of 2-phenylbenzimidazole (1.02 g, 5.25 mmol) in DMC (10 mL), DBU (0.80 g, 5.25 mmol) was added and the resulting mixture was heated to reflux (90° C.) for 6 hours. The solvent was evaporated under vacuum and the resulting oil was dissolved in methylene chloride (2 mL) and filtered through silica gel (2:1 EtOAc/hexane). The solvent was evaporated under vacuum to afford 1-methyl-2-phenylbenzimidazole as a solid. The yield of 1-methyl-2-phenylbenzimidazole as determined by HPLC analysis was 98percent conversion.
EXAMPLE 5 Preparation of 1-methyl-2-phenylbenzimidazole Using Dabco.(TM). To a mixture of 2-phenylbenzimidazole (2.02 g, 10.4 mmol) in DMC (10 mL), Dabco.(TM). (1.17 g, 10.4 mmol) was added and the resulting mixture was heated to reflux (90° C.) for 3 hours. The yield of 1-methyl-2-phenylbenzimidazole as determined by HPLC analysis was 99percent conversion.
With dmap; In N,N-dimethyl-formamide; EXAMPLE 6 Preparation of 1-Methyl-2-phenylbenzimidazole Using DMAP To a mixture of 2-phenylbenzimidazole (2.02 g, 10.4 mmol) in DMC (10 mL) and DMF (5 mL), DMAP (1.27 g, 10.4 mmol) was added and the resulting mixture was heated to reflux (90° C.) for 4 hours. The yield of 1-methyl-2-phenylbenzimidazole as determined by HPLC analysis was 99percent conversion.
  • 7
  • [ 612-28-2 ]
  • [ 100-46-9 ]
  • [ 2622-63-1 ]
  • [ 716-79-0 ]
  • 10
  • o-(1-methylbenzimidazol-2-yl)phenyl(triphenyl)phosphonium bromide [ No CAS ]
  • [ 2622-63-1 ]
  • [ 791-28-6 ]
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