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[ CAS No. 1722-10-7 ] {[proInfo.proName]}

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Chemical Structure| 1722-10-7
Chemical Structure| 1722-10-7
Structure of 1722-10-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1722-10-7 ]

CAS No. :1722-10-7 MDL No. :MFCD00006467
Formula : C5H5ClN2O Boiling Point : No data available
Linear Structure Formula :N2C4H2(OCH3)Cl InChI Key :XBJLKXOOHLLTPG-UHFFFAOYSA-N
M.W : 144.56 Pubchem ID :74403
Synonyms :

Calculated chemistry of [ 1722-10-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.53
TPSA : 35.01 ?2

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) : -6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 0.89
Log Po/w (WLOGP) : 1.14
Log Po/w (MLOGP) : 0.74
Log Po/w (SILICOS-IT) : 1.56
Consensus Log Po/w : 1.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.72
Solubility : 2.73 mg/ml ; 0.0189 mol/l
Class : Very soluble
Log S (Ali) : -1.21
Solubility : 8.91 mg/ml ; 0.0617 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.37
Solubility : 0.612 mg/ml ; 0.00424 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.23

Safety of [ 1722-10-7 ]

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

Application In Synthesis of [ 1722-10-7 ]

* 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 [ 1722-10-7 ]

[ 1722-10-7 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1722-10-7 ]
  • [ 13211-32-0 ]
  • [ 1591827-18-7 ]
YieldReaction ConditionsOperation in experiment
With silver nitrate; In water; trifluoroacetic acid; Step 1: 4-(tert-butoxymethyl)-6-chloro-3-methoxypyridazine To a mixture of tert-butoxy-acetic acid (5.7 g, 43 mmol) in TFA/water (20 mol percent, 48 mL) were added 3-chloro-6-methoxypyridazine (3.8 g, 26 mmol) and AgNO3 (0.42 g, 2.4 mmol). The mixture was heated to 70° C., then a solution of (NH4)2S2O8 (10.6 g, 46 mmol) in water (8 mL) was added dropwise. After addition, the mixture was stirred at 70-80° C. for 30 min. After cooling to r.t, the mixture was extracted with ethyl acetate. The organic layer was washed with brine, dried over sodium sulfate, filtered and concentrated under reduced pressure. The residue was purified by column chromatography (petroleum ether: ethyl acetate (6:1) as eluent) to afford a mixture containing 4-(tert-butoxymethyl)-6-chloro-3-methoxypyridazine and 20-30percent 4-(tert-butoxymethyl)-3-chloro-6-methoxypyridazine (1.5 g).
  • 2
  • [ 67-56-1 ]
  • [ 1722-10-7 ]
  • [ 201230-82-2 ]
  • [ 13211-32-0 ]
  • [ 1591827-20-1 ]
  • [ 1591827-21-2 ]
YieldReaction ConditionsOperation in experiment
0.36 g; 0.1 g To a mixture of tert-butoxy-acetic acid (5.7 g, 43 mmol) in TFA/ water (20 molpercent, 48 mL) were added 3-chloro-6-methoxypyridazine (3.8 g, 26 mmol) and AgN03 (0.42 g, 2.4 mmol). The mixture was heated to 70 C, then a solution of (NH4)2S208 (10.6 g, 46 mmol) in water (8 mL) was added dropwise. After addition, the mixture was stirred at 70-80 C for 30 min. After cooling to r.t, the mixture was extracted with ethyl acetate. The organic layer was washed with brine, dried over sodium sulfate, filtered and concentrated under reduced pressure. The residue was purified by column chromatography (petroleum ether: ethyl acetate (6: 1) as eluent) to afford a mixture containing 4-(tert-butoxymethyl)-6-chloro-3-methoxypyridazine and 20-30percent 4-(tert-butoxymethyl)- 3-chloro-6-methoxypyridazine (1.5 g). A mixture of 4-(tert-butoxymethyl)-6-chloro-3-methoxypyridazine containing 20- 30percent 4-(tert-butoxymethyl)-3-chloro-6-methoxypyridazine (1.3 g, 5.6 mmol), ethyl acetate (1 mL, 7.2 mmol) and Pd(dppf)Cl2 (130 mg) in MeOH (100 mL) was heated to 70 C with stirring under CO (50 psi) for 10 hr. After cooling, the mixture was poured into water and extracted with ethyl acetate. The combined organic layers were washed with brine, dried over sodium sulfate, filtered and concentrated under vacuum. The residue was purified by column chromatography (petroleum ether/ethyl acetate (3: 1) as eluent to afford methyl-5-(tert-butoxymethyl)-6-methoxypyridazine-3- carboxylate (0.36 g) and methyl 4-(tert-butoxymethyl)-6-methoxy pyridazine-3- carboxy late (0.1 g). MS (ESI) m/z 255 (M+H)+ Methyl 4-(tert-butoxymethyl)-6-methoxypyridazine-3 -carboxylate 1H NMR (CDCls, 400 MHz): delta 8.22 (s, 1H), 4.40 (s, 2H), 4.22 (s, 3H), 4.02 (s, 3H), 1.29 (s, 9H). Methyl 5 -(tert-butoxymethyl)-6-methoxypyridazine-3 -carboxylate 1H NMR (CDC13, 400 MHz): delta 7.40 (s, 1H), 4.77 (s, 2H), 4.20 (s, 3H), 4.00 (s, 3H), 1.29 (s, 9H).
  • 3
  • [ 1722-10-7 ]
  • [ 13211-32-0 ]
  • [ 1591827-18-7 ]
  • [ 1591827-19-8 ]
YieldReaction ConditionsOperation in experiment
With ammonium persulfate; silver nitrate; In water; at 70 - 80℃; for 0.5h; To a mixture of tert-butoxy-acetic acid (5.7 g, 43 mmol) in TFA/ water (20 molpercent, 48 mL) were added 3-chloro-6-methoxypyridazine (3.8 g, 26 mmol) and AgN03 (0.42 g, 2.4 mmol). The mixture was heated to 70 C, then a solution of (NH4)2S208 (10.6 g, 46 mmol) in water (8 mL) was added dropwise. After addition, the mixture was stirred at 70-80 C for 30 min. After cooling to r.t, the mixture was extracted with ethyl acetate. The organic layer was washed with brine, dried over sodium sulfate, filtered and concentrated under reduced pressure. The residue was purified by column chromatography (petroleum ether: ethyl acetate (6: 1) as eluent) to afford a mixture containing 4-(tert-butoxymethyl)-6-chloro-3-methoxypyridazine and 20-30percent 4-(tert-butoxymethyl)- 3-chloro-6-methoxypyridazine (1.5 g).
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