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[ CAS No. 36315-01-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 36315-01-2
Chemical Structure| 36315-01-2
Chemical Structure| 36315-01-2
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Product Details of [ 36315-01-2 ]

CAS No. :36315-01-2 MDL No. :MFCD00038832
Formula : C6H9N3O2 Boiling Point : -
Linear Structure Formula :C4HN2NH2(CH3O)2 InChI Key :LVFRCHIUUKWBLR-UHFFFAOYSA-N
M.W : 155.15 Pubchem ID :118946
Synonyms :

Calculated chemistry of [ 36315-01-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.42
TPSA : 70.26 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) : -6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 0.46
Log Po/w (WLOGP) : 0.08
Log Po/w (MLOGP) : -1.08
Log Po/w (SILICOS-IT) : 0.14
Consensus Log Po/w : 0.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.36
Solubility : 6.72 mg/ml ; 0.0433 mol/l
Class : Very soluble
Log S (Ali) : -1.5
Solubility : 4.86 mg/ml ; 0.0313 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.53
Solubility : 4.54 mg/ml ; 0.0292 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 36315-01-2 ]

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

Application In Synthesis of [ 36315-01-2 ]

* 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.

  • Upstream synthesis route of [ 36315-01-2 ]
  • Downstream synthetic route of [ 36315-01-2 ]

[ 36315-01-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 36315-01-2 ]
  • [ 13223-25-1 ]
YieldReaction ConditionsOperation in experiment
29.9% With hydrogenchloride; sodium hydroxide; sodium nitrite In water; ethyl acetate REFERENTIAL EXAMPLE 1
Preparation of 2-chloro-4,6-dimethoxypyrimidine
1,260 ml of 36percent hydrochloric acid were charged in a 5-l four-necked flask and then cooled to 0° C. After 180 g (1.16 moles) of 2-amino-4,6-dimethoxypyrimidine were added in small portions into the flask, the resulting mixture was stirred for about 1 hour until the reaction mixture changed into a syrupy form.
After the reaction mixture was cooled to -15° C., 260 ml of 159 g (2.3 moles) of NaNO2 in H2 O were added dropwise over about 1 hour under vigorous stirring.
After completion of the dropwise addition, the resulting mixture was stirred at -15° to -10° C. for additional 1 hour so that the reaction was brought to completion.
While the reaction mixture was retained at -5° C., 1.5 l of a 30percent aqueous solution of NaOH were charged dropwise so that the reaction mixture was neutralized to pH 7.
By filtration under reduced pressure, a clay-like material of a purple color was collected.
The target compound was extracted from the clay-like material using 3 l of ethyl acetate.
Through the procedures of washing with water, drying over anhydrous sodium sulfate and removal of the solvent, 63 g of bluish crude crystals were obtained.
They were crystallized further by silica gel chromatography to obtain 60.8 g of white crystals (yield: 29.9percent).
Melting point: 101.5°-102.5° C.
Reference: [1] Patent: US4986846, 1991, A,
[2] Pesticide Science, 1996, vol. 47, # 2, p. 103 - 114
  • 2
  • [ 36315-01-2 ]
  • [ 16182-04-0 ]
  • [ 13223-43-3 ]
YieldReaction ConditionsOperation in experiment
91.1%
Stage #1: at 78℃; for 5.33333 h; Heating / reflux
Stage #2: With hydroxyammonium sulfate In water; ethyl acetate at 71℃; Heating / reflux
Stage #3: With sodium carbonate In water; ethyl acetate at 71℃; for 7 h; Heating / reflux
One pot procedure for the synthesis of 2-amino-5,7-dimethoxy [1,2, 4] triazolopyrimidine (ADTP) from 2-amino-4,6-dimethoxypyrimidine (ADP) 11. 9 g (0.075 mol) ADP was dissolved in 68 g ethyl acetate. 11 g (0.0825 mol) ethoxycarbonyl isothiocyanate was added within 20 min. at 78°C (no exotherm). The mixture was stirred over 5 h at reflux (78-79°C). 49.2 g (0.075 mol) hydroxylammonium sulfate (25 percent solution in water) were added and the mixture heated to 71°C (reflux aceotrope). 50 g (0.1 mol) diluted caustic soda (2 mot/1) was added within 1 h to establish the pH from 1.3 to 6.5 and hold at 6.5-7. 0 (offgas C02 and H2S, slightly exotherm). The mixture was stirred over 6 h under reflux (71°C) for reaction completion. The mixture was cooled down over night to 20°C. The product (ADTP) was filtrated and washed 3 times with each 25 g water to remove the salt (Na content after first wash 0.42 percent, after second 0.20 percent, after third 0.025 percent). Finally the solid ADTP was dried. Yield : 91.1 percent in respect to ADP, purity 95.3 percent (quantitative HPLC assay).
Reference: [1] Patent: WO2005/63753, 2005, A1, . Location in patent: Page/Page column 6
  • 3
  • [ 36315-01-2 ]
  • [ 1184-85-6 ]
  • [ 120923-37-7 ]
Reference: [1] Patent: US5414084, 1995, A,
  • 4
  • [ 36315-01-2 ]
  • [ 1885-14-9 ]
  • [ 89392-03-0 ]
YieldReaction ConditionsOperation in experiment
83% With triethylamine In acetonitrile at 60℃; for 6 h; Green chemistry To a stirred solution of compound 5 (1 g, 6.45 mmol) in acetonitrile (10 mL) was added triethylamine (0.85 g, 8.40 mmol) followed by phenyl chloroformate (1.31 g, 8.37 mmol) at room temperature. The reaction mixture was heated to 60 °C for 6 h. The reaction mixture was cooled to room temperature and diluted with water (6 mL) and the precipitated solids were filtered and dried under vacuum to obtain compound 6. White solid, Yield: 1.48 g, 83 percent; m.p.: 119 °C; 1H NMR (400 MHz, DMSO-d6): δ 7.65 (s, 1H), 7.42-7.40 (m, 2H), 7.18-7.14 (m, 3H), 5.80 (s, 1H), 3.96 (s, 6H); ESI-MS: m/z, 276.1 (M+1).
Reference: [1] Asian Journal of Chemistry, 2017, vol. 29, # 7, p. 1477 - 1481
  • 5
  • [ 111991-09-4 ]
  • [ 36315-01-2 ]
  • [ 112006-75-4 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2002, vol. 50, # 3, p. 526 - 531
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