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[ CAS No. 114362-20-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 114362-20-8
Chemical Structure| 114362-20-8
Chemical Structure| 114362-20-8
Structure of 114362-20-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 114362-20-8 ]

CAS No. :114362-20-8 MDL No. :MFCD01646228
Formula : C8H13N3 Boiling Point : -
Linear Structure Formula :- InChI Key :RRFVDJXZQAAJFH-UHFFFAOYSA-N
M.W : 151.21 Pubchem ID :13925298
Synonyms :

Calculated chemistry of [ 114362-20-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.71
TPSA : 51.8 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) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 1.56
Log Po/w (WLOGP) : 1.36
Log Po/w (MLOGP) : 0.75
Log Po/w (SILICOS-IT) : 1.21
Consensus Log Po/w : 1.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.1
Solubility : 1.21 mg/ml ; 0.00798 mol/l
Class : Soluble
Log S (Ali) : -2.26
Solubility : 0.835 mg/ml ; 0.00552 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.49
Solubility : 0.494 mg/ml ; 0.00327 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 114362-20-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 114362-20-8 ]

* 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 [ 114362-20-8 ]

[ 114362-20-8 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 61319-99-1 ]
  • [ 114362-20-8 ]
  • 2
  • 1-ethyl-2-t-butylpyrimidinium tetrafluoroborate [ No CAS ]
  • [ 114362-20-8 ]
  • 4
  • [ 679406-03-2 ]
  • [ 114362-20-8 ]
  • [ 1602682-05-2 ]
YieldReaction ConditionsOperation in experiment
4% In acetonitrile; at 150℃; for 3.0h;Microwave irradiation; Step 1 Ethyl 4-(2-tert-but lpyrimidin-4-ylamino)-6-chloropyridazine-3-carboxylate A microwave vessel was charged with 2-tert-butylpyrimidin-4-amine (1.00 g, 6.61 mmol, available commercially from J&W PharmLab, LLC) and ethyl 4,6-dichloropyridazine-3- carboxylate (0.545 g, 2.47 mmol) followed by acetonitrile (500 mu) and heated in a microwave at 150 C for 3 h. After cooling to room temperature the mixture was evaporated and purified by chromatography (silica gel 45 muMu, 80g, Thomson, eluting with 0 to 10% acetone in CH2CI2, 20 min) to give ethyl 4-(2-tert-butylpyrimidin-4-ylamino)-6-chloropyridazine-3-carboxylate (31 mg, 4 %). 1H NMR (CHLOROFORM-d) delta: 10.89 (br. s., 1H), 9.47 (s, 1H), 8.56 (d, J = 5.3 Hz, 1H), 6.69 (d, J = 5.7 Hz, 1H), 4.58 (q, J = 7.2 Hz, 2H), 1.52 (t, J = 7.2 Hz, 3H), 1.46 (s, 9H). MS (EI/CI) m/z: 336.0 [M + H].
  • 5
  • [ 114362-20-8 ]
  • [ 1602682-07-4 ]
  • 6
  • [ 114362-20-8 ]
  • [ 1602681-11-7 ]
  • 7
  • [ 37796-78-4 ]
  • [ 114362-20-8 ]
  • C19H21N3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% With palladium diacetate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; sodium t-butanolate; In toluene; for 12.0h;Reflux; General procedure: 1-cyano-4-chlorobenzene (13.8 g, 0.1 mol), 2-methyl-5-aminopyridine (10.8 g, 0.1 mol), palladium acetate (0.08 g, 0.32 mmol), 2,2'-bis ( Diphenylphosphino)-1-1'-binaphthyl (0.26 g, 0.42 mmol), sodium tertiary butoxide (15.2 g, 0.16 mol) was added to 150 mL of toluene and refluxed for 12 hours. After cooling to room temperature, washed with methanol and recrystallized from dichloromethane and methanol to obtain [Intermediate 1-a] 15.3 g (yield 73%).
  • 8
  • [ 37796-78-4 ]
  • [ 114362-20-8 ]
  • C25H26BN3O2 [ No CAS ]
  • 9
  • 2-(6-chloro-1-methoxy-2,7-naphthyridin-4-yl)propan-2-ol [ No CAS ]
  • [ 114362-20-8 ]
  • 2-(6-((2-(tert-butyl)pyrimidin-4-yl)amino)-1-methoxy-2,7-naphthyridin-4-yl)propan-2-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
39% With dicyclohexyl(2′,4′,6′-tri-isopropyl-3,6-dimethoxy-[1,1′-biphenyl]-2-yl)phosphane; BrettPhos Pd G4; anhydrous potassium acetate In 1,4-dioxane at 100℃; for 1h; Inert atmosphere; 2.1 Step 1: 2-(6-((2-(Tert-butyl)pyrimidin-4-yl)amino)-1-methoxy-2,7-naphthyridin-4- yl)propan-2-ol 2-(Dicyclohexylphosphino)-3,6-dimethoxy-2′,4′,6′-triisopropyl-1,1′-biphenyl (BrettPhos) (40.0 mg, 75.2 umol) and BrettPhos Pd G4 (69.0 mg, 75.2 umol) were added to a mixture of 2-(6-chloro-1-methoxy-2,7-naphthyridin-4-yl)propan-2-ol (Intermediate 31, 190 mg, 752 umol), 2-(tert-butyl)pyrimidin-4-amine (125 mg, 827 umol) and potassium acetate (221 mg, 2.26 mmol) in dioxane (3 mL). The solution was degassed and purged with N2 for 3 times, and then the mixture was stirred at 100 °C for 1 hour under N2 atmosphere. LCMS showed desired mass was detected and starting material was consumed. The reaction mixture was concentrated and the residue was purified by reverse phase prep-HPLC (column: Phenomenex Gemini 150×25mm×10um; mobile phase: [water (10mM NH4HCO3)-MeCN]; B%: 50%-71%,7min) to give the title compound (106.9 mg, 39% yield) as a white solid. MS (ES+) C20H25N5O2 requires 367, found 368 [M+H]+. 1H NMR (400 MHz, CD3OD): δ ppm 9.36 (s, 1H), 8.76 (s, 1H), 8.31 (d, J = 6.0 Hz, 1H), 8.14 (s, 1H), 7.40 (d, J = 6.0 Hz, 1H), 4.12 (s, 3H), 1.79 (s, 6H), 1.45 (s, 9H).
39% With dicyclohexyl(2′,4′,6′-tri-isopropyl-3,6-dimethoxy-[1,1′-biphenyl]-2-yl)phosphane; BrettPhos Pd G4; anhydrous potassium acetate In 1,4-dioxane at 100℃; for 1h; Inert atmosphere; 2.1 Step 1: 2-(6-((2-(Tert-butyl)pyrimidin-4-yl)amino)-1-methoxy-2,7-naphthyridin-4- yl)propan-2-ol 2-(Dicyclohexylphosphino)-3,6-dimethoxy-2′,4′,6′-triisopropyl-1,1′-biphenyl (BrettPhos) (40.0 mg, 75.2 umol) and BrettPhos Pd G4 (69.0 mg, 75.2 umol) were added to a mixture of 2-(6-chloro-1-methoxy-2,7-naphthyridin-4-yl)propan-2-ol (Intermediate 31, 190 mg, 752 umol), 2-(tert-butyl)pyrimidin-4-amine (125 mg, 827 umol) and potassium acetate (221 mg, 2.26 mmol) in dioxane (3 mL). The solution was degassed and purged with N2 for 3 times, and then the mixture was stirred at 100 °C for 1 hour under N2 atmosphere. LCMS showed desired mass was detected and starting material was consumed. The reaction mixture was concentrated and the residue was purified by reverse phase prep-HPLC (column: Phenomenex Gemini 150×25mm×10um; mobile phase: [water (10mM NH4HCO3)-MeCN]; B%: 50%-71%,7min) to give the title compound (106.9 mg, 39% yield) as a white solid. MS (ES+) C20H25N5O2 requires 367, found 368 [M+H]+. 1H NMR (400 MHz, CD3OD): δ ppm 9.36 (s, 1H), 8.76 (s, 1H), 8.31 (d, J = 6.0 Hz, 1H), 8.14 (s, 1H), 7.40 (d, J = 6.0 Hz, 1H), 4.12 (s, 3H), 1.79 (s, 6H), 1.45 (s, 9H).
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