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[ CAS No. 3619-17-8 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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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| 3619-17-8
Chemical Structure| 3619-17-8
Structure of 3619-17-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3619-17-8 ]

CAS No. :3619-17-8 MDL No. :MFCD00025122
Formula : C4H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :PLNNJQXIITYYTN-UHFFFAOYSA-N
M.W : 102.14 Pubchem ID :19239
Synonyms :

Calculated chemistry of [ 3619-17-8 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 27.05
TPSA : 55.12 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) : -7.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.04
Log Po/w (XLOGP3) : -0.63
Log Po/w (WLOGP) : -0.37
Log Po/w (MLOGP) : 0.01
Log Po/w (SILICOS-IT) : -0.9
Consensus Log Po/w : -0.17

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.06
Solubility : 116.0 mg/ml ; 1.14 mol/l
Class : Highly soluble
Log S (Ali) : -0.05
Solubility : 90.0 mg/ml ; 0.881 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.27
Solubility : 55.0 mg/ml ; 0.538 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.0

Safety of [ 3619-17-8 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P210-P240-P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P370+P378-P403+P233-P501 UN#:1325
Hazard Statements:H228-H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 3619-17-8 ]

* 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 [ 3619-17-8 ]
  • Downstream synthetic route of [ 3619-17-8 ]

[ 3619-17-8 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 97-62-1 ]
  • [ 3619-17-8 ]
YieldReaction ConditionsOperation in experiment
65.6% With hydrazine hydrate In ethanol for 7 h; Reflux Ethyl isobutyrate (58.0 g, 0.5 mol) reacted with excess50percent hydrazine hydrate (110 mL) under reflux for 7 h. Thesolvent was removed by distillation under vacuum, and thecrude product was purified by recrystallisation using ethanolto yield isobutyrohydrazide (3). Yield: 65.6percent.
61% With hydrazine hydrate In ethanol for 4 h; Reflux A mixture of compound 24-3 (20 g, 172.18 mmol) and hydrazine hydrate (20 mL, 514.5mmol, 25.73 mol/L) in ethanol (30 mL) was refluxed for 4 hours. After the reaction wascomplete, the mixture was cooled to rt and concentrated in vacuo to afford a white solid 24-4(10.7 g, 61percent). MS (ESI, pos.ion) m/z: 103[M+1].
Reference: [1] Medicinal Chemistry, 2013, vol. 9, # 7, p. 968 - 973
[2] Patent: WO2016/127859, 2016, A1, . Location in patent: Paragraph 00233
[3] Journal fuer Praktische Chemie (Leipzig), 1930, vol. <2>125, p. 176
[4] Journal fuer Praktische Chemie (Leipzig), 1904, vol. <2>69, p. 498
[5] European Journal of Medicinal Chemistry, 1990, vol. 25, # 1, p. 75 - 79
[6] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1981, p. 349 - 355
[7] Journal fuer Praktische Chemie (Leipzig), 1981, vol. 323, # 3, p. 360 - 366
[8] Patent: WO2011/52516, 2011, A1, . Location in patent: Page/Page column 110-111
[9] Patent: WO2011/77098, 2011, A1, . Location in patent: Page/Page column 156
  • 2
  • [ 547-63-7 ]
  • [ 3619-17-8 ]
YieldReaction ConditionsOperation in experiment
10% With hydrazine In methanol at 60℃; Heating / reflux A7. General Method for the Synthesis of 2-Aminooxadiazoles; Step 1. Isobutyric Hydrazide; A solution of methyl isobutyrate (10.0 g) and hydrazine (2.76 g) in MeOH (500 mL) was heated at the reflux temperature over night then stirred at 60° C. for 2 weeks. The resulting mixture was cooled to room temperature and concentrated under reduced pressure to afford isobutyric hydrazide as a yellow oil (1.0 g, 10percent), which was used in the next step without further purification.
10% With hydrazine In methanol at 60℃; for 336 h; Heating / reflux A solution of methyl isobutyrate (10.0 g) and hydrazine (2.76 g) in MeOH (500 mL) was heated at the reflux temperature over night then stirred at 60 °C for 2 weeks.
The resulting mixture was cooled to room temperature and concentrated under reduced pressure to afford isobutyric hydrazide as a yellow oil (1.0 g, 10percent), which was used inb the next step withour further purification.
Reference: [1] Bioorganic and Medicinal Chemistry, 2003, vol. 11, # 7, p. 1381 - 1387
[2] Patent: US2007/244120, 2007, A1, . Location in patent: Page/Page column 16
[3] Patent: EP1047418, 2005, B1, . Location in patent: Page/Page column 26
[4] Journal of Medicinal Chemistry, 2001, vol. 44, # 8, p. 1268 - 1285
[5] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 11, p. 2909 - 2914
[6] Patent: US2012/46290, 2012, A1, . Location in patent: Page/Page column 16
  • 3
  • [ 79-30-1 ]
  • [ 3619-17-8 ]
Reference: [1] Organic Syntheses, 2005, vol. 81, p. 254 - 261
  • 4
  • [ 1523-69-9 ]
  • [ 3619-17-8 ]
Reference: [1] Phosphorus, Sulfur and Silicon and the Related Elements, 1992, vol. 69, # 12, p. 163 - 166
  • 5
  • [ 2388-01-4 ]
  • [ 3619-17-8 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1968, vol. 41, p. 2521 - 2523
  • 6
  • [ 563-83-7 ]
  • [ 3619-17-8 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1940, vol. 59, p. 1029,1034
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