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[ CAS No. 2208-07-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2208-07-3
Chemical Structure| 2208-07-3
Structure of 2208-07-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2208-07-3 ]

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Product Details of [ 2208-07-3 ]

CAS No. :2208-07-3 MDL No. :MFCD00012572
Formula : C4H10ClNO Boiling Point : No data available
Linear Structure Formula :CH3CNHOCH2CH3·HCl InChI Key :WGMHMVLZFAJNOT-UHFFFAOYSA-N
M.W : 123.58 Pubchem ID :2724290
Synonyms :

Calculated chemistry of [ 2208-07-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.98
TPSA : 33.08 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.37
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : 0.89
Log Po/w (SILICOS-IT) : 0.41
Consensus Log Po/w : 0.9

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.34
Solubility : 5.68 mg/ml ; 0.046 mol/l
Class : Very soluble
Log S (Ali) : -1.67
Solubility : 2.66 mg/ml ; 0.0215 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.79
Solubility : 20.1 mg/ml ; 0.163 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 2208-07-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2208-07-3 ]

* 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 [ 2208-07-3 ]

[ 2208-07-3 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 64-17-5 ]
  • [ 2208-07-3 ]
  • [ 672-25-3 ]
  • [ 698-29-3 ]
  • 2
  • [ 69583-00-2 ]
  • [ 2208-07-3 ]
  • [ 173599-01-4 ]
  • 3
  • [ 2208-07-3 ]
  • [ 123-06-8 ]
  • alcoholic NH3 [ No CAS ]
  • [ 698-29-3 ]
  • 4
  • [ 367-31-7 ]
  • [ 2208-07-3 ]
  • [ 118469-15-1 ]
YieldReaction ConditionsOperation in experiment
51% In ethanol; (a) 2-Methyl-5-fluorobenzimidazole Ethyl acetimidate hydrochloride (37.1 g, 0.3 mol) was added to a stirred suspension of 4-fluoro-ortho-phenylenediamine (12.6 g, 0.1 mol) in ethanol (150 ml) at 0 C. The mixture was allowed to warm up to room temperature and stirred overnight. The solvent was removed under reduced pressure and the residue extracted into ethyl acetate (100 ml), washed with water (3*100 ml), dried over anhydrous magnesium sulphate, filtered and evaporated. Crystallisation from ethyl acetate gave 2-methyl-5-fluorobenzimidazole (7.7 g, 51%) as a brown crystalline solid. m.p. 177-178 C. deltaH 7.46 (1H, dd, J 8.8, 4.7 Hz), 7.22 (1H, dd, J 8.9, 2.4 Hz), 6.98 (1H, ddd, J 9.7, 8.9, 2.4 Hz), 2.65 (3H, s).
  • 5
  • [ 2208-07-3 ]
  • [ 63435-16-5 ]
  • [ 136663-23-5 ]
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