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[ CAS No. 694-48-4 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 694-48-4
Chemical Structure| 694-48-4
Structure of 694-48-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 694-48-4 ]

CAS No. :694-48-4 MDL No. :MFCD00036665
Formula : C5H8N2 Boiling Point : -
Linear Structure Formula :- InChI Key :NODLZCJDRXTSJO-UHFFFAOYSA-N
M.W : 96.13 Pubchem ID :79096
Synonyms :

Calculated chemistry of [ 694-48-4 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 28.46
TPSA : 17.82 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) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : 0.63
Log Po/w (WLOGP) : 0.73
Log Po/w (MLOGP) : 0.35
Log Po/w (SILICOS-IT) : 0.83
Consensus Log Po/w : 0.78

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 : 4.18 mg/ml ; 0.0435 mol/l
Class : Very soluble
Log S (Ali) : -0.58
Solubility : 25.3 mg/ml ; 0.264 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.1
Solubility : 7.67 mg/ml ; 0.0798 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 694-48-4 ]

Signal Word:Danger Class:3
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235 UN#:1993
Hazard Statements:H315-H319-H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 694-48-4 ]

* 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 [ 694-48-4 ]
  • Downstream synthetic route of [ 694-48-4 ]

[ 694-48-4 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 694-48-4 ]
  • [ 6338-45-0 ]
  • [ 1739-84-0 ]
Reference: [1] Journal of Organic Chemistry, 1997, vol. 62, # 24, p. 8325 - 8334
  • 2
  • [ 694-48-4 ]
  • [ 2033-45-6 ]
Reference: [1] Chemistry - A European Journal, 2015, vol. 21, # 47, p. 16801 - 16806
  • 3
  • [ 694-48-4 ]
  • [ 5775-82-6 ]
YieldReaction ConditionsOperation in experiment
46% at 20 - 70℃; for 1 h; To a solution of 1,3- dimethyl-1H-pyrazole (3.92 g, 40.80 mmol) in acetic acid (10 mL) was added bromine (2.0 mL, 40.80 mmol) dropwise at rt. The reaction mixture was heated at 70 °C for 1 h, cooled and concentrated in vacuo to afford a residue which was adjusted to pH = 7~8 with saturated sodium carbonate solution. The mixture was extracted with EtOAc (50 mL x 3) and the combined organic phase was dried (Na2SO4), filtered and concentrated in vacuo to afford a residue which was purified by column chromatography (EtOAc/Petroleum ether = 1/6 to 1/4) to afford the title compoundl (3.30 g, yield: 46 percent) as an oil. ESI-MS (M+H)+: 175.1.1H NMR (400 MHz, CDCl3) : 7.30 (s, 1H), 3.83 (s, 3H), 2.23 (s, 3H).
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1980, vol. 50, # 9, p. 1714 - 1716[2] Zhurnal Obshchei Khimii, 1980, vol. 50, # 9, p. 2116 - 2119
[3] Patent: WO2015/89327, 2015, A1, . Location in patent: Paragraph 0296
[4] Chemische Berichte, 1926, vol. 59, p. 606,1296
  • 4
  • [ 694-48-4 ]
  • [ 5744-56-9 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1959, vol. 625, p. 55,60
  • 5
  • [ 694-48-4 ]
  • [ 3920-38-5 ]
YieldReaction ConditionsOperation in experiment
84% at 50 - 60℃; In a three-necked reaction flask equipped with a stirrer, 50 ml of acetic anhydride and 12.7 g of nitric acid were added,1,3-dimethylpyrazole 9.7 g of acetic anhydride in 10 ml was slowly added dropwise to the mixed acid,Add 50-60 degrees after the end of the reaction until the reaction is complete,Cooled to room temperature to add 100 grams of ice water,Filtered and dried to give 12 g of 4-nitro-1,3-dimethylpyrazole,LC purity 80percent, yield: 84percent.
Reference: [1] Catalysis Communications, 2012, vol. 19, p. 37 - 41
[2] Journal of Heterocyclic Chemistry, 2013, vol. 50, # 6, p. 1322 - 1327
[3] Patent: CN106674116, 2017, A, . Location in patent: Paragraph 0046
[4] Liebigs Annalen der Chemie, 1989, p. 545 - 550
[5] J. Gen. Chem. USSR (Engl. Transl.), 1980, vol. 50, # 9, p. 1705 - 1708[6] Zhurnal Obshchei Khimii, 1980, vol. 50, # 9, p. 2106 - 2109
[7] Journal fuer Praktische Chemie (Leipzig), 1927, vol. <2> 116, p. 93
  • 6
  • [ 694-48-4 ]
  • [ 6647-97-8 ]
YieldReaction ConditionsOperation in experiment
87% With dihydrogen peroxide; iodine In water at 20℃; for 20 h; Iodine (66 g, 260 mmol) and hydrogen peroxide (30percent in water, 35.4 g, 312 mmol) were added to a solution of 1,3-dimethyl-1H-pyrazole (50 g, 520 mmol) in water (500 mL), and the reaction mixture was stirred at 20° C. for 20 hours.
Saturated aqueous sodium sulfite solution (100 mL) was then added, and the resulting suspension was extracted with ethyl acetate (2*300 mL).
The combined organic layers were washed with saturated aqueous sodium chloride solution (400 mL), dried over sodium sulfate, filtered, and concentrated in vacuo to provide the product as a yellow oil. Yield: 100 g, 450 mmol, 87percent. 1H NMR (400 MHz, CDCl3) δ 7.32 (s, 1H), 3.85 (s, 3H), 2.24 (s, 3H).
Reference: [1] Patent: US2018/148432, 2018, A1, . Location in patent: Paragraph 0219; 0220
[2] Russian Chemical Bulletin, 2010, vol. 59, # 8, p. 1549 - 1555
  • 7
  • [ 694-48-4 ]
  • [ 68-12-2 ]
  • [ 25016-12-0 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1980, vol. 50, # 10, p. 1922 - 1926[2] Zhurnal Obshchei Khimii, 1980, vol. 50, # 10, p. 2370 - 2375
  • 8
  • [ 694-48-4 ]
  • [ 25016-20-0 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1982, vol. 52, # 11, p. 2291 - 2296[2] Zhurnal Obshchei Khimii, 1982, vol. 52, # 11, p. 2592 - 2598
[3] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1980, vol. 29, # 5, p. 778 - 784[4] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1980, # 5, p. 1071 - 1077
[5] Journal of Antibiotics, 1995, vol. 48, # 11, p. 1336 - 1344
  • 9
  • [ 694-48-4 ]
  • [ 64517-88-0 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1980, vol. 50, # 9, p. 1705 - 1708[2] Zhurnal Obshchei Khimii, 1980, vol. 50, # 9, p. 2106 - 2109
  • 10
  • [ 694-48-4 ]
  • [ 84547-86-4 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1982, vol. 52, # 11, p. 2291 - 2296[2] Zhurnal Obshchei Khimii, 1982, vol. 52, # 11, p. 2592 - 2598
  • 11
  • [ 694-48-4 ]
  • [ 1046832-21-6 ]
Reference: [1] Patent: WO2015/89327, 2015, A1,
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