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[ CAS No. 42972-46-3 ] {[proInfo.proName]}

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Chemical Structure| 42972-46-3
Chemical Structure| 42972-46-3
Structure of 42972-46-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 42972-46-3 ]

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Product Details of [ 42972-46-3 ]

CAS No. :42972-46-3 MDL No. :MFCD11553496
Formula : C8H9NO Boiling Point : -
Linear Structure Formula :- InChI Key :DIASEPULVQSMAS-UHFFFAOYSA-N
M.W : 135.16 Pubchem ID :577569
Synonyms :

Calculated chemistry of [ 42972-46-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.4
TPSA : 29.96 ?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) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 0.9
Log Po/w (WLOGP) : 1.59
Log Po/w (MLOGP) : 0.46
Log Po/w (SILICOS-IT) : 2.11
Consensus Log Po/w : 1.33

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.62
Solubility : 3.22 mg/ml ; 0.0238 mol/l
Class : Very soluble
Log S (Ali) : -1.11
Solubility : 10.4 mg/ml ; 0.0769 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.72
Solubility : 0.26 mg/ml ; 0.00192 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.18

Safety of [ 42972-46-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 42972-46-3 ]

* 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 [ 42972-46-3 ]

[ 42972-46-3 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 42972-46-3 ]
  • [ 49617-20-1 ]
  • 3-acetyl-1-(2,3-O-isopropylidene-5-O-trityl-α-D-ribofuranosyl)-5-methylpyridinium chloride [ No CAS ]
  • 2
  • [ 42972-46-3 ]
  • [ 3222-49-9 ]
  • 3
  • [ 42972-46-3 ]
  • [ 73611-06-0 ]
  • [ 73591-77-2 ]
  • [ 73591-77-2 ]
  • 4
  • [ 42972-46-3 ]
  • [ 22860-91-9 ]
  • [ 73591-87-4 ]
  • [ 73591-88-5 ]
  • 6
  • [ 42972-46-3 ]
  • [ 29681-45-6 ]
  • 7
  • [ 42972-46-3 ]
  • [ 73591-74-9 ]
  • 8
  • [ 42972-46-3 ]
  • [ 73591-81-8 ]
  • 9
  • [ 42972-46-3 ]
  • [ 73591-81-8 ]
  • 10
  • [ 42972-46-3 ]
  • [ 298-12-4 ]
  • C10H8NO3(1-)*K(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In water; at 20℃; for 2.5h; Potassium carbonate (1.97 g, 14.26mmol) was portionwise added to a cold solution of glyoxylic acid (0.548 g, 7.4mmol) in water (10 mL) and the title compound from Preparation 78 (1 g, 7.4 mmole) was slowly incorporated. The mixture was stirred at room temperature for 2.5 hours and then cooled in ice. Acetic acid (3ml, 51.8mmol) was added, followed by hydrazine monohydrate (0.43 mL, 8.9mmol). The solution was heated under reflux for 2 hours and cooled in ice. The pH was adjusted to 7 by the addition of saturated aq. sodium bicarbonate and the solid obtained filtered, washed with cold water, diethyl ether and dried under vacuum to yield a orange solid (0.69 g, 50 %) which was used in the next step without further purification. 8 (DMSO-d6): 2.40 (s, 3H), 7.05 (d,1H), 8.10 (d, 2H), 8.50 (bs,1H), 8.90 (d, 1H). LRMS (m/z): 188 (M+1) +. Retention Time: 4.57 min.
  • 11
  • [ 342602-12-4 ]
  • methyl magnesium (1+); bromide [ No CAS ]
  • [ 42972-46-3 ]
YieldReaction ConditionsOperation in experiment
91% In diethyl ether; at 0 - 20℃; for 6.0h; To an ice-cooled suspension of the title compound of Preparation 77 (2.67 g, 14.8 mmole), methyl magnesium bromide (3M in diethyl ether, 9.86 mL) was dropwise added under argon. After the addition was completed, the reaction mixture was stirred at 0 C for one hour and the temperature was then allowed to rise to room temperature and stirred for five additional hours. After this period of time, the reaction was poured into ice, brine was added and the aqueous phase extracted with EtOAc, dried and concentrated to afford a yellowish oil (1.81 g, 91 %) which was used in the next step without further purification. (CDCI3) : 2.40 (s, 3H), 2.65 (s, 3H), 8.05 (bs, 1 H), 8.62 (d,1 H), 8.98 (d, 1H). LRMS (m/z): 136(M+1) +. Retention Time: 4.77 min.
  • 12
  • [ 42972-46-3 ]
  • [ 1027255-35-1 ]
  • 6-chloro-N-[(1S)-1-(3-[1-(3-methylphenyl)ethyl]amino}phenyl)ethyl]pyrazin-2-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
14% With sodium tris(acetoxy)borohydride; acetic acid; In 1,2-dichloro-ethane; at 80℃; for 1.0h;Microwave irradiation; Example 12; To a solution of l-(5-methylpyridin-3-yl)ethanone (135 mg, 1 mmol) and N-[(15)-l-(3-aminophenyl)ethyl]-6-chloropyrazin-2-amine (248 mg, 1 mmol) in 1,2-dichloroethane (5 mL) was added sodium triacetoxyborohydride (300 mg, 1.4 mmol), in one portion, and glacial acetic acid (0.18 mL, 3 mmol). The mixture was heated in the microwave reactor at 800C for 1 hour. After this time the mixture was stirred with dilute aqueous hydrochloric acid (2M, 7 mL) for 15 minutes and the two phases were separated. The aqueous phase was basified to pH 9 with solid potassium hydroxide and was extracted with dichloromethane (2 x 20 mL). The extracts were washed with brine (20 mL), dried (MgSθ4) and concentrated under reduced pressure to give an orange oil which was purified by flash chromatography (silica, ethyl acetate/methanol) to give6-chloro-N-[( 1 S)- 1 -(3 - { [ 1 -(3-methy lpheny l)ethy l]amino} pheny l)ethy l]pyrazin-2 -amine (52 mg, 14%) as a pale yellow oil.
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