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[ CAS No. 72093-07-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 72093-07-3
Chemical Structure| 72093-07-3
Chemical Structure| 72093-07-3
Structure of 72093-07-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 72093-07-3 ]

CAS No. :72093-07-3 MDL No. :MFCD04114188
Formula : C6H6ClN Boiling Point : -
Linear Structure Formula :- InChI Key :DEMKNLXJQNYAFY-UHFFFAOYSA-N
M.W : 127.57 Pubchem ID :2762869
Synonyms :

Calculated chemistry of [ 72093-07-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.21
TPSA : 12.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 1.79
Log Po/w (WLOGP) : 2.04
Log Po/w (MLOGP) : 1.41
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 1.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.31
Solubility : 0.62 mg/ml ; 0.00486 mol/l
Class : Soluble
Log S (Ali) : -1.68
Solubility : 2.67 mg/ml ; 0.0209 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.99
Solubility : 0.131 mg/ml ; 0.00103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.23

Safety of [ 72093-07-3 ]

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 [ 72093-07-3 ]

* 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 [ 72093-07-3 ]
  • Downstream synthetic route of [ 72093-07-3 ]

[ 72093-07-3 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 16110-09-1 ]
  • [ 594-27-4 ]
  • [ 72093-07-3 ]
Reference: [1] Patent: WO2005/27837, 2005, A2, . Location in patent: Page/Page column 66-67
[2] Patent: WO2003/87037, 2003, A1, . Location in patent: Page/Page column 108
[3] Patent: WO2004/48317, 2004, A1, . Location in patent: Page 45
[4] Patent: WO2005/44785, 2005, A1, . Location in patent: Page/Page column 66
[5] Patent: WO2005/27837, 2005, A2, . Location in patent: Page/Page column 66-67
  • 2
  • [ 1199-48-0 ]
  • [ 72093-07-3 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1883, vol. <2> 27, p. 293[2] Journal fuer Praktische Chemie (Leipzig), 1884, vol. <2> 29, p. 61
[3] Journal fuer Praktische Chemie (Leipzig), 1932, vol. <2> 133, p. 36,49
  • 3
  • [ 70788-54-4 ]
  • [ 72093-07-3 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1883, vol. <2> 27, p. 293[2] Journal fuer Praktische Chemie (Leipzig), 1884, vol. <2> 29, p. 61
[3] Journal fuer Praktische Chemie (Leipzig), 1932, vol. <2> 133, p. 36,49
  • 4
  • [ 43077-77-6 ]
  • [ 72093-07-3 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1883, vol. <2> 27, p. 293[2] Journal fuer Praktische Chemie (Leipzig), 1884, vol. <2> 29, p. 61
[3] Journal fuer Praktische Chemie (Leipzig), 1883, vol. <2> 27, p. 293[4] Journal fuer Praktische Chemie (Leipzig), 1884, vol. <2> 29, p. 61
[5] Journal fuer Praktische Chemie (Leipzig), 1883, vol. <2> 27, p. 293[6] Journal fuer Praktische Chemie (Leipzig), 1884, vol. <2> 29, p. 61
  • 5
  • [ 21684-59-3 ]
  • [ 72093-07-3 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1932, vol. <2> 133, p. 36,49
[2] Journal fuer Praktische Chemie (Leipzig), 1932, vol. <2> 133, p. 36,49
  • 6
  • [ 80287-53-2 ]
  • [ 72093-07-3 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1932, vol. <2> 133, p. 36,49
  • 7
  • [ 6960-22-1 ]
  • [ 72093-07-3 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1932, vol. <2> 133, p. 36,49
  • 8
  • [ 197079-25-7 ]
  • [ 72093-07-3 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1932, vol. <2> 133, p. 36,49
  • 9
  • [ 64038-04-6 ]
  • [ 72093-07-3 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1932, vol. <2> 133, p. 36,49
  • 10
  • [ 247077-42-5 ]
  • [ 72093-07-3 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1932, vol. <2> 133, p. 36,49
  • 11
  • [ 858844-85-6 ]
  • [ 72093-07-3 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1932, vol. <2> 133, p. 36,49
  • 12
  • [ 70788-54-4 ]
  • [ 10034-85-2 ]
  • [ 64-19-7 ]
  • [ 72093-07-3 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1883, vol. <2> 27, p. 293[2] Journal fuer Praktische Chemie (Leipzig), 1884, vol. <2> 29, p. 61
  • 13
  • [ 72093-07-3 ]
  • [ 86873-60-1 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1932, vol. <2> 133, p. 36,49
  • 14
  • [ 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
  • 15
  • [ 72093-07-3 ]
  • [ 132308-19-1 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1932, vol. <2> 133, p. 36,49
[2] Journal fuer Praktische Chemie (Leipzig), 1932, vol. <2> 133, p. 36,49
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