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[ CAS No. 186029-03-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 186029-03-8
Chemical Structure| 186029-03-8
Chemical Structure| 186029-03-8
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Product Details of [ 186029-03-8 ]

CAS No. :186029-03-8 MDL No. :N/A
Formula : C8H12N2 Boiling Point : -
Linear Structure Formula :- InChI Key :VGFZORUFTNLGLI-QMMMGPOBSA-N
M.W : 136.19 Pubchem ID :26722519
Synonyms :

Calculated chemistry of [ 186029-03-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.52
TPSA : 38.91 Ų

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) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 0.64
Log Po/w (WLOGP) : 1.17
Log Po/w (MLOGP) : 0.55
Log Po/w (SILICOS-IT) : 1.42
Consensus Log Po/w : 1.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.4
Solubility : 5.43 mg/ml ; 0.0398 mol/l
Class : Very soluble
Log S (Ali) : -1.03
Solubility : 12.6 mg/ml ; 0.0928 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.48
Solubility : 0.456 mg/ml ; 0.00335 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 186029-03-8 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P301+P310+P330-P405-P501 UN#:2810
Hazard Statements:H301 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 186029-03-8 ]

* 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 [ 186029-03-8 ]

[ 186029-03-8 ] Synthesis Path-Downstream   1~5

  • 1
  • (R)-α-methoxymethyl-p-methoxybenzylamine [ No CAS ]
  • [ 186029-03-8 ]
  • [ 186028-93-3 ]
YieldReaction ConditionsOperation in experiment
21.4% 8 Synthesis of α-L-aspartyl-D-valine (R)-α-methoxymethyl-p-methoxybenzylamide Example 8 Synthesis of α-L-aspartyl-D-valine (R)-α-methoxymethyl-p-methoxybenzylamide Instead of using (S)-α-4pyridylpropylamine, (R)-α-methoxymethyl-p-methoxybenzylamine (optical purity >95% ee) was used and the method of Example 7 was repeated. Solid α-L-aspartyl-D-valine (R)-α-methoxymethyl-p-methoxybenzylamide was obtained at the total yield of 21.4%. 1 H-NMR (DMSO-d6) δ:0.84 (d, 3H), 0.87 (d, 1H), 1.90-2.03 (m, 1H), 2.20 (dd, 1H), 2.43 (dd, 1H), 3.23 (s, 3H), 3.39-3.50 (m, 2H), 3.69-3.76 (m, 1H), 3.72 (s, 3H), 4.20-4.26 (m, 1H), 4.94-5.03 (m, 1H), 6.88 (d, 2H), 7.25 (d, 2H), 8.43 (brs, 1H), 8.44 (d, 1H). FAB-MS 396 (MW)
  • 2
  • [ 186029-03-8 ]
  • [ 22838-58-0 ]
  • N-t-butoxycarbonyl-valine (S)-α-4-pyridylpropylamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium hydrogencarbonate; benzotriazol-1-ol; citric acid In dichloromethane; water 7 Synthesis of α-L-aspartyl-D-valine (S)-α-4-pyridylpropylamide Example 7 Synthesis of α-L-aspartyl-D-valine (S)-α-4-pyridylpropylamide 1.38 g (6.35 mmol) of N-t-butoxycarbonyl-D-valine and 0.79 g (5.77 mmol; optical purity 90% ee) of (S)-α-4-pyridylpropylamine were dissolved into 40 ml of methylene chloride (Solution V). 1.22 g (6.35 mmol) water-soluble carbodiide hydrochloride and 0.86 g (6.35 mmol) of HOBt were added to Solution V under cooling and stirred for one hour under cooling and overnight at room temperature. The reaction mixture was concentrated under reduced pressure and 50 ml of aqueous solution of 5% citric acid was added to the residue, which was extracted twice with 50 ml of ethyl acetate, then the organic layer was washed with 20 ml of water, and 25 ml of aqueous solution of 5% sodium hydrogencarbonate and 20 ml of brine. After the organic layer was dried with anhydrous magnesium sulfate and filtered, the filtrate was concentrated under reduced pressure and 0.85 g (2.52 mmol) of solid N-t-butoxycarbonyl-valine (S)-α-4-pyridylpropylamide was obtained.
  • 3
  • (E)-1-(pyridin-4-yl)propan-1-one O-benzyl oxime [ No CAS ]
  • [ 186029-03-8 ]
YieldReaction ConditionsOperation in experiment
With sodium tetrahydroborate; borane-THF In tetrahydrofuran; 1,4-dioxane at 10℃; for 48h;
  • 4
  • [ 186029-03-8 ]
  • [ 108-24-7 ]
  • [ 1010080-13-3 ]
YieldReaction ConditionsOperation in experiment
76 mg With dmap; triethylamine In dichloromethane for 3h;
  • 5
  • C15H16N2O [ No CAS ]
  • [ 186029-03-8 ]
YieldReaction ConditionsOperation in experiment
85% With sodium tetrahydroborate; borane-THF; 1-[([1,3,2]dioxaborolan-2-yloxy)-diphenyl-methyl]-2-methylpropylamine In 1,4-dioxane at 10℃; optical yield given as %ee; enantioselective reaction;
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