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[ CAS No. 23170-45-8 ] {[proInfo.proName]}

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Chemical Structure| 23170-45-8
Chemical Structure| 23170-45-8
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Product Details of [ 23170-45-8 ]

CAS No. :23170-45-8 MDL No. :MFCD07357354
Formula : C6H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CRMIQSQQCPLMIJ-UHFFFAOYSA-N
M.W : 140.14 Pubchem ID :12605493
Synonyms :

Calculated chemistry of [ 23170-45-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 34.83
TPSA : 54.98 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) : -6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.16
Log Po/w (XLOGP3) : 0.47
Log Po/w (WLOGP) : 0.5
Log Po/w (MLOGP) : -0.02
Log Po/w (SILICOS-IT) : 1.21
Consensus Log Po/w : 0.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.24
Solubility : 8.01 mg/ml ; 0.0572 mol/l
Class : Very soluble
Log S (Ali) : -1.19
Solubility : 8.98 mg/ml ; 0.064 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.67
Solubility : 2.98 mg/ml ; 0.0213 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 23170-45-8 ]

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 [ 23170-45-8 ]

* 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.

  • Upstream synthesis route of [ 23170-45-8 ]
  • Downstream synthetic route of [ 23170-45-8 ]

[ 23170-45-8 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 23170-45-8 ]
  • [ 40704-11-8 ]
Reference: [1] Patent: WO2006/74281, 2006, A2, . Location in patent: Page/Page column 42
  • 2
  • [ 67-56-1 ]
  • [ 40704-11-8 ]
  • [ 23170-45-8 ]
YieldReaction ConditionsOperation in experiment
57% at 0℃; for 12 h; Synthesis of /V-((2-hydroxy-4,( methyl-l-(l-benz\rl)-l /-pyrazoie-4-carboxamide (Compound 11 esis 14] To a solution of 3-methyi-lH-pyrazole-4-carboxylic acid (1.26 g, 10 mmol) in methanol (100 mL) was added thionyl chloride (5.73 g, 45 mmol) at 0 °C. The mixture was stirred for 12 hours. The solvent was evaporated in vacuo. To the residue, saturated sodium bicarbonate aqueous solution was added and the mixture was extracted with ethyl acetate (100 mLx 3), the organic phase was dried by sodium, sulfate. The mixture was filtered and the filtrate was concentrated in vacuo to give methyl 3-m.ethyl-lH~pyrazole~4~carboxylate (0.8 g, 57percent). H NMR (300 MHz, CDCI3): δ 7.87 (s, 1H), 3.84 (s, 3H), 2.53 (s, 3H).
57% at 0℃; for 12 h; Methyl5-methyl-1H-pyrazole-4-carboxylate. To a solution of 3-methyl-1H-pyrazole-4-carboxylic acid (1.26 g, 10 mmol) in MeOH (100 mL) was added thionyl chloride (5.73 g, 48 mmol) at 0 °C. The mixture was stirred for 12 h and then concentrated in vacuo. The residue was quenched with sat. aq. sodium bicarbonate solution and extracted with EtOAc (3X). The combined organic phase was dried over sodium sulfate, filtered and concentrated to provide methyl 3-methyl-1H-pyrazole-4-carboxylate (0.8 g, 57percent).
Reference: [1] Patent: WO2013/120104, 2013, A2, . Location in patent: Paragraph 00183; 00184
[2] Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 17, p. 3644 - 3649
[3] Advanced Synthesis and Catalysis, 2010, vol. 352, # 11-12, p. 2041 - 2049
  • 3
  • [ 4637-24-5 ]
  • [ 105-45-3 ]
  • [ 23170-45-8 ]
Reference: [1] Patent: WO2016/81918, 2016, A1, . Location in patent: Paragraph 00292
[2] Patent: WO2017/205684, 2017, A1, . Location in patent: Paragraph 00706
  • 4
  • [ 3724-43-4 ]
  • [ 23170-45-8 ]
Reference: [1] Patent: WO2006/74281, 2006, A2, . Location in patent: Page/Page column 42
  • 5
  • [ 23326-27-4 ]
  • [ 18107-18-1 ]
  • [ 68809-58-5 ]
  • [ 23170-45-8 ]
Reference: [1] Journal of the American Chemical Society, 1986, vol. 108, # 17, p. 5229 - 5236
  • 6
  • [ 105-45-3 ]
  • [ 23170-45-8 ]
Reference: [1] Patent: WO2006/74281, 2006, A2,
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