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[ CAS No. 57031-66-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 57031-66-0
Chemical Structure| 57031-66-0
Chemical Structure| 57031-66-0
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Product Details of [ 57031-66-0 ]

CAS No. :57031-66-0 MDL No. :MFCD13191558
Formula : C5H7N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NKPPQSVPTZHGMA-UHFFFAOYSA-N
M.W : 141.13 Pubchem ID :19778899
Synonyms :

Calculated chemistry of [ 57031-66-0 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.56
TPSA : 57.01 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) : -7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : 0.19
Log Po/w (WLOGP) : -0.4
Log Po/w (MLOGP) : -0.42
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 : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.07
Solubility : 11.9 mg/ml ; 0.0846 mol/l
Class : Very soluble
Log S (Ali) : -0.95
Solubility : 16.0 mg/ml ; 0.113 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.47
Solubility : 47.3 mg/ml ; 0.335 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 57031-66-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 57031-66-0 ]

* 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 [ 57031-66-0 ]
  • Downstream synthetic route of [ 57031-66-0 ]

[ 57031-66-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 4928-88-5 ]
  • [ 74-88-4 ]
  • [ 57031-66-0 ]
YieldReaction ConditionsOperation in experiment
34%
Stage #1: With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 1 h; Inert atmosphere
Stage #2: at 20℃;
1003101 Step A: Preparation of methyl 1-methyl-1H-1,2,4-triazole-3-carboxylate: To a stirred suspension of Nail (60percent oil dispersion, 0.346 g, 8.66 mmol) in DMF (20 mL) was added dropwise a solution of methyl 1H-1,2,4-triazole-3-carboxylate (1.00 g, 7.87 mmol) in DMF (20 mE) at 0 °C under nitrogen. The reaction mixture was stirred at 0 °C for 1 hour. Mel (0.982 mL, 15.7 mmol) was added dropwise. The reaction mixture was stirred at ambient temperature overnight. The reaction was poured into cold water and extracted with EtOAc. The combined organic layers were washed with brine, dried and concentrated. The residue was purified by column chromatography (3:1 hexanes/EtOAc) to give the title compound (0.380 g, 34percent yield) as a white solid. MS (apci) mlz = 142.1 (M+H).
34%
Stage #1: With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 1 h; Inert atmosphere
Stage #2: at 20℃;
[00430] Step A: Preparation of methyl l-methyl-lH-L2,4-triazole-3-carboxylate: To a stirred suspension of NaH (60percent oil dispersion, 0.346 g, 8.66 mmol) in DMF (20 mL) was added dropwise a solution of methyl lH-l,2,4-triazole-3-carboxylate (1.00 g, 7.87 mmol) in DMF (20 mL) at 0 °C under nitrogen. The reaction mixture was stirred at 0 °C for 1 hour. Mel (0.982 mL, 15.7 mmol) was added dropwise. The reaction mixture was stirred at ambient temperature overnight. The reaction was poured into cold water and extracted with EtOAc. The combined organic layers were washed with brine, dried and concentrated. The residue was purified by column chromatography (3: 1 hexanes/EtOAc) to give the title compound (0.380 g, 34percent yield) as a white solid. MS (apci) m/z = 142.1 (M+H).
34%
Stage #1: With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 1 h; Inert atmosphere
Stage #2: at 20℃;
[00614] Step A: Preparation of methyl 1-methyl-1H-1,2,4-triazole-3-carboxylate: To a stirred suspension of NaH (60percent oil dispersion, 0.346 g, 8.66 mmol) in DMF (20 mL) was added dropwise a solution of methyl 1H-1,2,4-triazole-3-carboxylate (1.00 g, 7.87 mmol) in DMF (20 mE) at 0 °C under nitrogen. The reaction mixture was stirred at 0 °C for 1 hour. Mel (0.982 mL, 15.7 mmol) was added dropwise. The reaction mixture was stirred at ambient temperature overnight. The reaction was poured into cold water and extracted with EtOAc. The combined organic layers were washed with brine, dried and concentrated. The residue was purified by column chromatography (3:1 hexanes/EtOAc) to give the title compound (0.380 g, 34percent yield) as a white solid. MS (apci) m/z = 142.1 (M+H).
34%
Stage #1: With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 1 h; Inert atmosphere
Stage #2: at 20℃;
Intermediate 151 1 '-(2-methoxyethyl)-l -phenyl-lH.l 'H-r3,4'-bipyrazoll-5-amine [00545] Step A: Preparation of methyl l-methyl-lH-L2.4-triazole-3-carboxylate: To a stirred suspension of NaH (60percent oil dispersion, 0.346 g, 8.66 mmol) in DMF (20 mL) was added dropwise a solution of methyl lH-l,2,4-triazole-3-carboxylate (1.00 g, 7.87 mmol) in DMF (20 mL) at 0 °C under nitrogen. The reaction mixture was stirred at 0 °C for 1 hour. Mel (0.982 mL, 15.7 mmol) was added dropwise. The reaction mixture was stirred at ambient temperature overnight. The reaction was poured into cold water and extracted with EtOAc. The combined organic layers were washed with brine, dried and concentrated. The residue was purified by column chromatography (3: 1 hexanes/EtOAc) to give the title compound (0.380 g, 34percent yield) as a white solid. MS (apci) m/z = 142.1 (M+H).
34%
Stage #1: With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 1 h;
Stage #2: at 20℃;
To a stirred suspension of NaH (60percent oil dispersion, 0.346 g, 8.66 mmol) in DMF (20 mL) was added dropwise a solution of methyl lH-l,2,4-triazole-3-carboxylate (1.00 g, 7.87 mmol) in DMF (20 mL) at 0 °C under nitrogen. The reaction mixture was stirred at 0 °C for 1 hour. Mel (0.982 mL, 15.7 mmol) was added dropwise. The reaction mixture was stirred at ambient temperature overnight. The reaction was poured into cold water and extracted with EtOAc. The combined organic layers were washed with brine, dried and concentrated. The residue was purified by column chromatography (3:1 hexanes/EtOAc) to give the title compound (0.380 g, 34percent yield) as a white solid. MS (apci) m/z = 142.1 (M+H).
34%
Stage #1: With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 1 h; Inert atmosphere
Stage #2: at 20℃;
1007431 Step A: Preparation of methyl 1-methyl-1H-1,2,4-triazole-3-carboxylate: To a stirred suspension of NaH (60percent oil dispersion, 0.346 g, 8.66 mmol) in DMF (20 mL) was added dropwise a solution of methyl 1H-1,2,4-triazole-3-carboxylate (1.00 g, 7.87 mmol) in DMF (20 mL) at 0 °C under nitrogen. The reaction mixture was stirred at 0 °C for 1 hour. Mel (0.982 mL, 15.7 mmol) was added dropwise. The reaction mixture was stirred at ambient temperature overnight. The reaction was poured into cold water and extracted with EtOAc. The combined organic layers were washed with brine, dried and concentrated. The residue was purified by column chromatography (3:1 hexanes/EtOAc) to give the title compound (0.380 g, 34percent yield) as a white solid. MS (apci) mlz = 142.1 (M+H).
34%
Stage #1: With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 1 h; Inert atmosphere
Stage #2: at 0 - 20℃; Inert atmosphere
To a stirred suspension of NaH (60percent oil dispersion, 0.346 g, 8.66 mmol) in DMF (20 mL) was added dropwise a solution of methyl lH-l,2,4-triazole-3-carboxylate (1.00 g, 7.87 mmol) in DMF (20 mL) at 0 °C under nitrogen. The reaction mixture was stirred at 0 °C for 1 hour. Mel (0.982 mL, 15.7 mmol) was added dropwise. The reaction mixture was stirred at ambient temperature overnight. The reaction was poured into cold water and extracted with EtOAc. The combined organic layers were washed with brine, dried and concentrated. The residue was purified by column chromatography (3:1 hexanes/EtOAc) to give the title compound (0.380 g, 34percent yield) as a white solid. MS (apci) m/z = 142.1 (M+H).

Reference: [1] Chemistry and Biodiversity, 2017, vol. 14, # 12,
[2] Patent: WO2014/78417, 2014, A1, . Location in patent: Paragraph 00310
[3] Patent: WO2014/78322, 2014, A1, . Location in patent: Paragraph 00430
[4] Patent: WO2014/78325, 2014, A1, . Location in patent: Paragraph 00614
[5] Patent: WO2014/78408, 2014, A1, . Location in patent: Paragraph 00545
[6] Patent: WO2014/78328, 2014, A1, . Location in patent: Paragraph 00542
[7] Patent: WO2014/78331, 2014, A1, . Location in patent: Paragraph 00743
[8] Patent: WO2014/78454, 2014, A1, . Location in patent: Paragraph 00683
[9] Patent: WO2009/147188, 2009, A1, . Location in patent: Page/Page column 101-102
  • 2
  • [ 57031-66-0 ]
  • [ 135242-93-2 ]
Reference: [1] Chemistry and Biodiversity, 2017, vol. 14, # 12,
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