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[ CAS No. 26496-94-6 ] {[proInfo.proName]}

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Chemical Structure| 26496-94-6
Chemical Structure| 26496-94-6
Structure of 26496-94-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 26496-94-6 ]

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Product Details of [ 26496-94-6 ]

CAS No. :26496-94-6 MDL No. :MFCD03791307
Formula : C10H11BrO2 Boiling Point : No data available
Linear Structure Formula :C(O)OC2H5C6H4CH2Br InChI Key :TWQLMAJROCNXEA-UHFFFAOYSA-N
M.W : 243.10 Pubchem ID :954261
Synonyms :

Calculated chemistry of [ 26496-94-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.36
TPSA : 26.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.69
Log Po/w (XLOGP3) : 3.2
Log Po/w (WLOGP) : 2.61
Log Po/w (MLOGP) : 2.99
Log Po/w (SILICOS-IT) : 3.06
Consensus Log Po/w : 2.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.44
Solubility : 0.0881 mg/ml ; 0.000362 mol/l
Class : Soluble
Log S (Ali) : -3.42
Solubility : 0.0915 mg/ml ; 0.000377 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.14
Solubility : 0.0175 mg/ml ; 0.0000721 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 26496-94-6 ]

Signal Word:Danger Class:8
Precautionary Statements:P273-P280-P305+P351+P338-P310 UN#:1759
Hazard Statements:H314-H410 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 26496-94-6 ]

* 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 [ 26496-94-6 ]

[ 26496-94-6 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 26496-94-6 ]
  • [ 272-97-9 ]
  • ethyl 4-(1H-imidazo[4,5-c]pyridin-1-ylmethyl)benzoate [ No CAS ]
  • ethyl 4-(3H-imidazo[4,5-c]pyridin-3-ylmethyl)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
In N-methyl-acetamide; mineral oil; Ethyl 4-(1H-imidazo[4,5-c]pyridin-1-ylmethyl)benzoate A stirred solution of imidazo[4,5-c]pyridine (10.0 g, 0.084 mol) in dry dimethylformamide (100 ml) at 18 C. under a nitrogen atmosphere, was treated with sodium hydride (5.04 g of 60% dispersion in mineral oil, 0.126 mol) in portions over a period of 5 minutes. The mixture was stirred for an additional 2.5 hours until hydrogen evolution had ceased. The mixture was cooled to 0 C., treated with ethyl 4-bromomethylbenzoate (22.6 g, 0.093 mol), allowed to warm up to room temperature and then stirred for an additional 18 hours. The mixture was diluted with ethyl acetate (600 ml), washed with water (3*200 ml) and dried over anhydrous sodium sulphate. The solvent was evaporated off under reduced pressure to yield an impure mixture of isomers which was purified by chromatography (silica gel, chloroform) to yield a less polar isomer which was recrystallized from ethyl acetate-hexane to yield ethyl 4-(3H-imidazo[4,5-c]pyridin-3-ylmethyl)benzoate as a colorless crystalline solid, having a melting point of 110-111.5 C. and the following physical characteristics: Elemental Analysis: C, 67.82%; H, 5.38%; N, 14.75%; as against calculated values of C, 67.88%; H, 5.41%; H, 14.84% for C16 H15 N3 O2.0.1H2 O. 1 H-NMR (delta-CDCl3): 1.39 (t, 3H), 4.38 (q, 2H), 5.52 (s, 2H), 7.29 and 8.06 (ABq, 4H), 7.76 (dd, 1H), 8.11 (s, 1H), 8.48 (dd, 1H) and 8.70 (s, 1H) and represented by the structural formula: STR15 and a more polar isomer which was recrystallized from ethyl acetate-hexane to yield ethyl 4-(1H-imidazo[4,5-c]pyridin-1-ylmethyl)benzoate as a colorless crystalline solid, having a melting point of 156-157 C. and the following physical characteristics:
  • 2
  • [ 36822-11-4 ]
  • [ 26496-94-6 ]
  • [ 1023694-75-8 ]
  • 3
  • [ 26496-94-6 ]
  • [ 82413-63-6 ]
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