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[ CAS No. 7170-01-6 ] {[proInfo.proName]}

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Chemical Structure| 7170-01-6
Chemical Structure| 7170-01-6
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Product Details of [ 7170-01-6 ]

CAS No. :7170-01-6 MDL No. :MFCD00233931
Formula : C3H5N3 Boiling Point : -
Linear Structure Formula :- InChI Key :PZKFSRWSQOQYNR-UHFFFAOYSA-N
M.W : 83.09 Pubchem ID :305560
Synonyms :

Calculated chemistry of [ 7170-01-6 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 21.35
TPSA : 41.57 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) : -7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.32
Log Po/w (XLOGP3) : -0.55
Log Po/w (WLOGP) : 0.11
Log Po/w (MLOGP) : -0.58
Log Po/w (SILICOS-IT) : 1.23
Consensus Log Po/w : 0.11

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.63
Solubility : 19.7 mg/ml ; 0.237 mol/l
Class : Very soluble
Log S (Ali) : 0.15
Solubility : 116.0 mg/ml ; 1.4 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.14
Solubility : 6.06 mg/ml ; 0.0729 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29

Safety of [ 7170-01-6 ]

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 [ 7170-01-6 ]

* 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 [ 7170-01-6 ]
  • Downstream synthetic route of [ 7170-01-6 ]

[ 7170-01-6 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 624-84-0 ]
  • [ 7170-01-6 ]
YieldReaction ConditionsOperation in experiment
90.3%
Stage #1: With sodium methylate In ethanol at 0 - 20℃;
Stage #2: at 55℃; for 17 h;
Example 3 Preparation of 3-Methyl-1,2,4-triazole; To a 20-L reactor equipped with a temperature probe and an overhead stirrer, was added acetamidine hydrochloride (2.0 kg, 21.16 mol) and absolute ethanol (10.0 L). The resulting slurry was cooled to 0-5° C. Sodium methoxide (1.15 kg, 21.2 mol) was added to the reactor with stirring while maintaining the batch temperature below 20° C. Subsequently, formic hydrazine (1.28 kg, 21.2 mol) was added to the reaction mixture. The resulting slurry was continuously stirred and heated to 55° C. over a period of 1 h and was allowed to agitate at 55° C. degree for 16 h. Then the reaction mixture was cooled to 20° C. and solids were filtered off. The filtrate was transferred back to the reactor and concentrated to 2.0-2.5 L though distillation under reduced pressure. To this concentrated ethanol solution, was charged butyl acetate (4 L) at room temperature. The resulting solution was concentrated to 2.0-2.5 L by distillation under reduced pressure. To this concentrated solution, was added additional butyl acetate (4.0 L) at room temperature and GC analysis of the solution was conducted. The above solvent exchange process was repeated until butyl acetate/ethanol wt/wt percent is greater than 19 by GC analysis. After the completion of solvent exchange process, the batch was heated to 70-75° C. and held for 15 min. Then the rich organic solution was cooled to ambient temperature (20-22° C.) over a 1 h period and was agitated at that temperature for 14 hours. The resulting slurry was cooled to 0-5° C. and agitated at that temperature for additional 1 hour. The crystals were collected by filtration. The cake was washed with 4.0 L of a mixture of heptane:butyl acetate (v/v: 3:1). The wet cake was de-liquored for 1 hour, and dried under vacuum (25 mmHg) at 30-35° C. for 48 h. 3-Methyl-1,2,4-triazole (1.59 kg, 19.1 mol) was obtained in 90.3percent yield as a light pink solids. 1H NMR (300 MHz) δ 2.53 (s, 3H), 8.03 (s, 1H), 11.52 (s, 1H); 13C NMR (300 MHz) δ 156.5, 149.8, 13.5. Anal. Calc. for C3H5N3: C, 43.36; H, 6.06; N, 50.57. Found: C, 43.29; H, 6.15; N, 50.54
Reference: [1] Patent: US2006/293304, 2006, A1, . Location in patent: Page/Page column 31
  • 2
  • [ 62-55-5 ]
  • [ 624-84-0 ]
  • [ 7170-01-6 ]
YieldReaction ConditionsOperation in experiment
63.3% at 150℃; for 1.5 h; Procedure: A solid mixture of formic hydrazide (68 g, 1.13 mol) and thioacetamide (85 g, 1.13 mol) in a 500 mL-RBF was heated with stirring at 150° C. (oil bath temp.) for 1.5 hrs with a gentle stream of nitrogen, removing H2S and water (about 18 mL of liquid collected) formed during the reaction. The reaction mixture was distilled under reduced pressure, collecting 60.3 g (0.726 mol, Y. 63.3percent) of the title compound at 102° C./0.35-1 mmHg as white solid after removing a liquid forerun.: 1H NMR (CDCl3) δ ppm 2.51 (3H, s, 3-Me), 8.03 (1H, s, 5-H), 9.5 (1H, br, NH); TLC Rf (10percent MeOH/CH2Cl2)=0.3 (phosphomolybdate-charring, white spot). Reference: Vanek, T.; Velkova, V.; Gut, Jiri Coll. Czech. Chem. Comm. 1985, 49, 2492.
63.3% at 150℃; Procedure: A solid mixture of formic hydrazide (68 g, 1.13 mol) and thioacetamide (85 g, 1.13 mol) in a 500 mL-round bottom flask was heated with stirring at 150° C. (oil bath temp.) for 1.5 hrs with a gentle stream of nitrogen, removing H2S and water (about 18 mL of liquid collected) formed during the reaction. The reaction mixture was distilled under reduced pressure, collecting 60.3 g (0.726 mol, Y. 63.3percent) of the title compound at 102° C./0.35-1 mmHg as a white solid after removing a liquid forerun.: 1H NMR (CDCl3) δppm 2.51 (3H, s, 3-Me), 8.03 (1H, s, 5-H), 9.5 (1H, br, NH); TLC Rf (10percent MeOH/CH2Cl2)=0.3 (phosphomolybdate-charring, white spot). Reference: Vanek, T.; Velkova, V.; Gut, Jiri Coll. Czech. Chem. Comm. 1985, 49, 2492.
Reference: [1] Collection of Czechoslovak Chemical Communications, 1984, vol. 49, # 11, p. 2492 - 2495
[2] Patent: US2004/110785, 2004, A1, . Location in patent: Page 214-215
[3] Patent: US2005/209246, 2005, A1, . Location in patent: Page/Page column 27
[4] Journal of Medicinal Chemistry, 2018, vol. 61, # 14, p. 6308 - 6327
[5] Patent: US2005/90522, 2005, A1,
  • 3
  • [ 20939-15-5 ]
  • [ 7170-01-6 ]
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2001, vol. 20, # 1-2, p. 103 - 116
[2] Nucleosides, Nucleotides and Nucleic Acids, 2001, vol. 20, # 4-7, p. 901 - 902
  • 4
  • [ 7271-44-5 ]
  • [ 7170-01-6 ]
Reference: [1] Journal of the American Chemical Society, 1955, vol. 77, p. 1538
  • 5
  • [ 127237-67-6 ]
  • [ 7170-01-6 ]
  • [ 7170-01-6 ]
Reference: [1] Tetrahedron, 1990, vol. 46, # 2, p. 641 - 648
  • 6
  • [ 21532-07-0 ]
  • [ 7170-01-6 ]
Reference: [1] Journal of Organic Chemistry, 1953, vol. 18, p. 218,227
  • 7
  • [ 79745-99-6 ]
  • [ 7170-01-6 ]
  • [ 65-85-0 ]
Reference: [1] Journal of Organic Chemistry, 1982, vol. 47, # 1, p. 152 - 154
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