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[ CAS No. 353-07-1 ] {[proInfo.proName]}

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Chemical Structure| 353-07-1
Chemical Structure| 353-07-1
Structure of 353-07-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 353-07-1 ]

CAS No. :353-07-1 MDL No. :MFCD00043620
Formula : C3H7N3 Boiling Point : -
Linear Structure Formula :- InChI Key :VIHRIIARIFUQLC-UHFFFAOYSA-N
M.W : 85.11 Pubchem ID :136177
Synonyms :

Calculated chemistry of [ 353-07-1 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 21.79
TPSA : 61.84 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) : -7.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.55
Log Po/w (XLOGP3) : -1.26
Log Po/w (WLOGP) : -0.64
Log Po/w (MLOGP) : -0.85
Log Po/w (SILICOS-IT) : -1.07
Consensus Log Po/w : -0.65

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.56
Solubility : 308.0 mg/ml ; 3.62 mol/l
Class : Highly soluble
Log S (Ali) : 0.46
Solubility : 244.0 mg/ml ; 2.87 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.36
Solubility : 37.2 mg/ml ; 0.437 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 353-07-1 ]

Signal Word:Danger Class:6.1,8
Precautionary Statements:P280-P301+P310-P305+P351+P338-P310 UN#:2927
Hazard Statements:H301-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 353-07-1 ]

* 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 [ 353-07-1 ]
  • Downstream synthetic route of [ 353-07-1 ]

[ 353-07-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 75-07-0 ]
  • [ 353-07-1 ]
  • [ 3528-58-3 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 938 - 942
  • 2
  • [ 107-13-1 ]
  • [ 353-07-1 ]
Reference: [1] Journal of Organic Chemistry, 1984, vol. 49, # 2, p. 336 - 342
[2] Journal of the American Chemical Society, 1981, vol. 103, # 1, p. 236 - 237
[3] Journal of Medicinal Chemistry, 1988, vol. 31, # 9, p. 1719 - 1728
[4] Tetrahedron Letters, 2003, vol. 44, # 1, p. 41 - 43
[5] Patent: WO2008/9735, 2008, A1, . Location in patent: Page/Page column 110
[6] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 2, p. 649 - 652
[7] Patent: WO2008/15416, 2008, A1, . Location in patent: Page/Page column 168
[8] Patent: WO2013/122990, 2013, A1, . Location in patent: Page/Page column 6
[9] Patent: US2013/217891, 2013, A1, . Location in patent: Paragraph 0053-0055; 0062
[10] Patent: WO2013/122989, 2013, A1, . Location in patent: Page/Page column 10; 11
[11] Patent: US2013/212810, 2013, A1, . Location in patent: Paragraph 0025; 0032
[12] Patent: US2018/79907, 2018, A1, . Location in patent: Paragraph 0137; 0138; 0222; 0223; 0236; 0237
  • 3
  • [ 541-41-3 ]
  • [ 107-13-1 ]
  • [ 353-07-1 ]
Reference: [1] Patent: US3987168, 1976, A,
  • 4
  • [ 123-11-5 ]
  • [ 353-07-1 ]
  • [ 3528-45-8 ]
YieldReaction ConditionsOperation in experiment
57%
Stage #1: at 20℃; for 3 h;
Stage #2: With sodium butanolate In butan-1-ol at 120℃; for 3 h; Inert atmosphere
To a solution of 3-hydrazinylpropanenitrile (15.0 g, 0.176 mol) in anhydrous THF (60 mL) was added 4-methoxybenzaldehyde (25.4 g, 0.187 mol) dropwise. The resulting mixture was stirred at r.t. for 3 hrs. The volatiles were evaporated and the residue was diluted with -BuOH (38 mL). A freshly prepared solution of -BuONa (0.176 mol) in -BuOH (88 mL) was added dropwise to the resulting mixture, which was then heated to 120°C under N2 atmosphere and kept for 3 hrs. After cooling to r.t., the reaction mixture was quenched with ice water (375 mL) and extracted with DCM (375 mL). The organic phase was washed with brine, dried over Na2S04 and concentrated under reduced pressure. The crude product was purified by flash chromatography (silica gel, 0 to 50percent ethyl acetate in petroleum ether) to afford l-(4-methoxybenzyl)-lH-pyrazol-5-amine (1) (20.5 g, 57percent yield) as a yellow solid. LC-MS (ESI): m/z (M+ 1) 204.1
Reference: [1] Patent: WO2016/4272, 2016, A1, . Location in patent: Paragraph 00558
[2] Patent: WO2009/150614, 2009, A1, . Location in patent: Page/Page column 31
  • 5
  • [ 29943-42-8 ]
  • [ 353-07-1 ]
  • [ 1157012-67-3 ]
YieldReaction ConditionsOperation in experiment
5.34 g at 20℃; for 3 h; To a solution of tetrahydropyran-4-one (4.00 g, 40 mmol) in EtOH (40 mL) was added 3-hydrazinopropionitrile (3.40 g, 40 mmol) dropwise at room temperature. The resulting mixture was stirred for 3 hrs at room temperature. Then the mixture was concentrated under reduced pressure and the residue was dissolved in n-butanol (80 mL), followed by the addition of MeONa (4.32 g, 80 mmol). The mixture was refluxed overnight. The mixture was concentrated under reduced pressure. The residue was treated with sat. NH4C1 (80 mL). The aqueous phase was extracted with DCM (60 mL x2) and the extracts were dried over Na2SO4. The solution was concentrated and the residue was purified by Combi flash (CH3CN/H20 = 30percent) to give 5.34 g of crude 2-(tetrahydropyran-4-yl)-2H-pyrazol-3-ylamine as a yellow solid. MS: m/z 168.3 (M+H).
Reference: [1] Patent: WO2016/123392, 2016, A2, . Location in patent: Paragraph 00544
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