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[ CAS No. 69843-13-6 ] {[proInfo.proName]}

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Chemical Structure| 69843-13-6
Chemical Structure| 69843-13-6
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Product Details of [ 69843-13-6 ]

CAS No. :69843-13-6 MDL No. :MFCD05667135
Formula : C4H7N3 Boiling Point : -
Linear Structure Formula :- InChI Key :LBGSWBJURUFGLR-UHFFFAOYSA-N
M.W : 97.12 Pubchem ID :4770990
Synonyms :

Calculated chemistry of [ 69843-13-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 27.89
TPSA : 43.84 Ų

Pharmacokinetics

GI absorption : High
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) : -7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.88
Log Po/w (XLOGP3) : -0.45
Log Po/w (WLOGP) : 0.01
Log Po/w (MLOGP) : -0.68
Log Po/w (SILICOS-IT) : -0.26
Consensus Log Po/w : -0.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.69
Solubility : 20.0 mg/ml ; 0.205 mol/l
Class : Very soluble
Log S (Ali) : 0.0
Solubility : 96.0 mg/ml ; 0.989 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.35
Solubility : 43.0 mg/ml ; 0.443 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29

Safety of [ 69843-13-6 ]

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

Application In Synthesis of [ 69843-13-6 ]

* 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 [ 69843-13-6 ]

[ 69843-13-6 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 944709-42-6 ]
  • [ 69843-13-6 ]
  • 6-bromo-N-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
76% To amixthxe of NaIl (0264 g, &F?4 35 nol) inTEF (50 nL)was added l-methyl-lH-pyrazd-4- amine (2Q97 g, 21.59 nunol). The niixiui was sthmd thrabc?at0.5 hat thc?at 0 C. A so1niiciof (5 g, 17S9 nunDl7 Aik Plmnn) iii TEF C30 iuL)was added slowlyardtlE leacthnnuetnewas siinedforlkat0t. Water(SmL)was a&Ied.Themixtur? was conetted to drjne. Adth&nal two reaction nuethrEs weze set up follcwing the above nitIiri1. All tluee batches were contimd, wa±er (109 mL) was added. The nuetm was extaDted with ECAc (3 x 5J0 niL).The orgaiiic pluse wa diied over NaSOi, comeitated urder iethixed piessuxe, parified ?ue silica gel ci ntognphyebath with 2S5]percent ECAc WE to give Cbvm9-N (J-ty1-SH-pwcroy1flL24]mo[L5-Q1yrc8-ani (12 g, 7A) as a wlite solid: ?H NMR (411 MH; DMSO-D6) 8 ppxw5 10.71 (s, 1H), 8.59-8.56 (d, J 12, 2H), 8i]7 (s, lii), 7.76 (, 1ff), 3.&5 (s, 3H).
  • 2
  • [ 6296-99-7 ]
  • [ 69843-13-6 ]
  • [ 530-62-1 ]
  • diethyl 2-((3-(1-methyl-1H-pyrazol-4-yl)ureido)methylene)malonate [ No CAS ]
YieldReaction ConditionsOperation in experiment
66% Step 1. Diethyl 2-((3-(1-methyl-1H-pyrazol-4-yl)ureido)methylene)malonate A mixture of 1-methyl-1H-pyrazol-4-amine (0.097 g, 1.0 mmol) and 1,1'-carbonyldiimidazole (0.178 g, 1.100 mmol) in DMSO (1 mL) was stirred at rt for 1 h, then diethyl 2-(aminomethylene)malonate (0.187 g, 1.00 mmol) was added to the solution. The reaction mixture was stirred at 80° C. overnight, cooled to rt, and directly purified via column chromatography (0percent to 100percent EtOAc in hexanes) to afford the product (0.204 g, 66percent). LCMS calcd for C13H19N4O5 (M+H)+: m/z=311.1. Found: 311.2.
  • 3
  • [ 68947-43-3 ]
  • [ 69843-13-6 ]
  • 1-methyl-N-(1-methylpyrazol-4-yl)piperidine-4-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With pyridine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; at 0 - 20℃; for 2h;Inert atmosphere; To a mixture of 1 -methylpyrazol-4-amine (0.30 g, 3.09 mmol, 1 eq.) and 1 -methylpiperidine-4-carboxylic acid (442 mg, 3.09 mmol, 1 eq.) in pyridine (10 ml) was added 1 -ethyl-3 -(3- dimethylaminopropyl)carbodiimide hydrochloride (888 mg, 4.64 mmol, 1.5 eq.) in one portion at 0 °C under N2. The mixture was stirred at rt for 2 h. The mixture was concentrated in vacuo then diluted with water (10 ml). The aqueous phase was extracted with ethyl acetate (3 x 10 ml). The combined organic phase was washed with saturated brine (3 x 8 ml), dried over anhydrous Na2S04, filtered and concentrated in vacuo. The residue was purified by silica gel (1022) chromatography (10 - 50 percent MeOH in ethyl acetate) to give 1 -methyl-N-( 1 -methylpyrazol-4- yl)piperidine-4-carboxamide as a white solid. 'H NMR (400 MHz, DMSO-de) d = 9.83 (s, 1H), 7.90 - 7.78 (m, 1H), 7.82 (s, 1H), 7.44 - 7.29 (m, 1H), 5.89 - 5.70 (m, 1H), 3.75 (s, 2H), 3.02 - 2.93 (m, 1H), 3.02 - 2.93 (m, 1H), 2.78 (d, J=\2 Hz, 2H), 2.10 (s, 3H), 1.90 - 1.78 (m, 2H), 1.49- 1.45 (m,lH).
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