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[ CAS No. 38956-79-5 ] {[proInfo.proName]}

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Chemical Structure| 38956-79-5
Chemical Structure| 38956-79-5
Structure of 38956-79-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 38956-79-5 ]

CAS No. :38956-79-5 MDL No. :MFCD00067771
Formula : C5H8N4 Boiling Point : -
Linear Structure Formula :- InChI Key :FIEDFVRFAQARPW-UHFFFAOYSA-N
M.W : 124.14 Pubchem ID :12379804
Synonyms :

Calculated chemistry of [ 38956-79-5 ]

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 : 2.0
Molar Refractivity : 34.2
TPSA : 63.83 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) : -7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.86
Log Po/w (XLOGP3) : -0.18
Log Po/w (WLOGP) : -0.12
Log Po/w (MLOGP) : 0.05
Log Po/w (SILICOS-IT) : -0.11
Consensus Log Po/w : 0.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.92
Solubility : 14.8 mg/ml ; 0.119 mol/l
Class : Very soluble
Log S (Ali) : -0.7
Solubility : 24.5 mg/ml ; 0.197 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.69
Solubility : 2.55 mg/ml ; 0.0205 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 38956-79-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 38956-79-5 ]

* 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 [ 38956-79-5 ]
  • Downstream synthetic route of [ 38956-79-5 ]

[ 38956-79-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1121-79-5 ]
  • [ 38956-79-5 ]
YieldReaction ConditionsOperation in experiment
81% With hydrazine In ethanol for 2.5 h; Heating / reflux [Reference Example 35] 3-Hydrazino-6-methylpyridazine [Show Image] Hydrazine monohydrate (45 mL) was added to a suspension of 3-chloro-6-methylpyridazine (3.00 g) in ethanol (45 mL), and the resultant mixture was heated to reflux for 2.5 hours. After air cooling, a residue obtained by evaporating the solvent of the reaction solution under reduced pressure was purified by silica gel chromatography (chloroform-methanol-water (a lower layer solvent of 7: 3: 1 (v/v)), to obtain the title compound (2.35 g, 81percent) as a solid. 1H-NMR(400MHz, DMSO-d6)δ: 2.39(3H, s), 4.20(2H, br), 6.94(1H, d, J=9.3Hz), 7.18(1H, d, J=9.3Hz), 7.64(1H, br). ESI-MSm/z: 125(M+H)+.
80% With hydrazine In ethanol for 3 h; Heating / reflux Example 11: 6-Methyl-[l,2,4]triazolo[4,3-b]pyridazine-3-thioI; Step 1: (6-Methyl-pyridazin-3-yl)-hydrazine; [0372J To a suspension of 3-chloro-6-methyl-pyridazine (3 g, 23.3 mmol) in ethanol (45 mL) was added hydrazine hydrate (45 mL) and the resultant mixture was heated to reflux for 3 hrs. Most of the solvent was removed under reduced pressure and the white solid was collected by filtration and washed with ethanol. Upon drying 2.3 g of (6-methyl-pyridazin- 3 -yl) -hydrazine was obtained as a white crystalline solid (80percent yield).
Reference: [1] Patent: EP1785418, 2007, A1, . Location in patent: Page/Page column 53
[2] Patent: WO2008/51808, 2008, A2, . Location in patent: Page/Page column 107
[3] Journal of Heterocyclic Chemistry, 1983, vol. 20, p. 1259 - 1261
[4] Journal of the Chemical Society, 1950, p. 3236,3239
[5] Patent: US2484029, 1946, ,
[6] Yakugaku Zasshi, 1955, vol. 75, p. 773[7] Chem.Abstr., 1956, p. 4976
  • 2
  • [ 72093-07-3 ]
  • [ 38956-79-5 ]
YieldReaction ConditionsOperation in experiment
81% With hydrazine In ethanol for 2.5 h; Heating / reflux 1) 3-Hydrazino-6-methylpyridazine Hydrazine monohydrate (45 mL) was added to a suspension of 3-chloro-6-methylpyridine (3.00 g) in ethanol (45 mL), and the resultant mixture was heated to reflux for 2.5 hours. After air cooling, a residue obtained by evaporating the reaction solvent was purified by silica gel chromatography (a lower layer mixed solvent of chloroform-methanol-water (7:3:1)), to obtain 3-hydrazino-6-methylpyridazine (2.35 g, 81percent) as a solid. 1H-NMR(400MHz, DMSO-d6)δ: 2.39(3H, s), 4.20(2H, br), 6.94(1H, d, J=9.3Hz), 7.18(1H, d, J=9.3Hz), 7.64(1H, br). ESI-MSm/z: 125(M+H)+.
Reference: [1] Patent: EP1785418, 2007, A1, . Location in patent: Page/Page column 38
  • 3
  • [ 65202-58-6 ]
  • [ 38956-79-5 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1983, vol. 20, p. 1259 - 1261
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