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[ CAS No. 694-32-6 ] {[proInfo.proName]}

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Chemical Structure| 694-32-6
Chemical Structure| 694-32-6
Structure of 694-32-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 694-32-6 ]

CAS No. :694-32-6 MDL No. :MFCD00800601
Formula : C4H8N2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :JTPZTKBRUCILQD-UHFFFAOYSA-N
M.W : 100.12 Pubchem ID :567600
Synonyms :

Calculated chemistry of [ 694-32-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.34
TPSA : 32.34 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.12
Log Po/w (XLOGP3) : -0.67
Log Po/w (WLOGP) : -1.12
Log Po/w (MLOGP) : -0.38
Log Po/w (SILICOS-IT) : 0.04
Consensus Log Po/w : -0.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.04
Solubility : 91.6 mg/ml ; 0.915 mol/l
Class : Very soluble
Log S (Ali) : 0.46
Solubility : 292.0 mg/ml ; 2.92 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.29
Solubility : 50.8 mg/ml ; 0.507 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.25

Safety of [ 694-32-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 694-32-6 ]

* 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 [ 694-32-6 ]

[ 694-32-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 694-32-6 ]
  • [ 101990-45-8 ]
  • 5-((1H-imidazol-1-yl)methyl)-2-bromopyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
26% With sodium hydride; In N,N-dimethyl-formamide; mineral oil; at 0 - 20℃; Step 1: Synthesis of 5- ((1H-imidazol- 1 -yl)methyl)-2 -bromopyridine. The starting material 2-bromo-5-(bromomethyl)pyridine was synthesized according to a published protocol (Tetr. Lett. 2002, 43, 1697). To a 50 mL round bottom flask containing 1-methyl-2-imidazolidinone (250 mg, 2.5 mmol) and Nail 60%dispersion in mineral oil (110 mg, 2.75 mmol, 1.1 eq) at 0C was added 3 mL of DriSolv DMF. The reaction turned into a cloudy white solid, then warmed to room temperature, and stirred for an hour. 2-bromo-5-(bromomethyl)pyridine (750 mg, 1.2 mmol, 3 eq) was dissolved in 1 mL of DriSolv DMF and the reaction was stirred overnight at room temperature. The reaction wasconcentrated in vacuo, dissolved in EtOAc and a saturated solution of NH4C1, and extracted. The organic layer was concentrated in vacuo, and purified by automated chromatography to yield 173 mg (26%) of a light brown oil R 0.15 in 75% EtOAc in hexanes 1% MeOH). ‘H NMR (600 MHz, CD3OD) d 8.26 (d, Jz 2.4 Hz, 1H), 7.62 (dd, J 8.2, 2.5 Hz, 1H), 7.56 (d, J 8.2 Hz, lET), 4.33 (s,2H), 3.36 - 3.31 (m, 2H), 3.28 - 3.23 (m, 2H), 2.77 (s, 3ET). 13C NMR (151 MHz, CD3OD) d 150.70, 141.72, 140.28, 134.46, 129.45, 45.97, 45.95, 43.46, 31.40.
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