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[ CAS No. 89182-17-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 89182-17-2
Chemical Structure| 89182-17-2
Chemical Structure| 89182-17-2
Structure of 89182-17-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 89182-17-2 ]

CAS No. :89182-17-2 MDL No. :MFCD04037269
Formula : C5H6ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :OQRXBXNATIHDQO-UHFFFAOYSA-N
M.W : 143.57 Pubchem ID :817133
Synonyms :

Calculated chemistry of [ 89182-17-2 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.06
TPSA : 64.93 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) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.91
Log Po/w (XLOGP3) : 0.45
Log Po/w (WLOGP) : 0.92
Log Po/w (MLOGP) : -0.21
Log Po/w (SILICOS-IT) : 0.63
Consensus Log Po/w : 0.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.51
Solubility : 4.47 mg/ml ; 0.0311 mol/l
Class : Very soluble
Log S (Ali) : -1.38
Solubility : 5.96 mg/ml ; 0.0415 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.9
Solubility : 1.81 mg/ml ; 0.0126 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 89182-17-2 ]

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 [ 89182-17-2 ]

* 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 [ 89182-17-2 ]
  • Downstream synthetic route of [ 89182-17-2 ]

[ 89182-17-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 2604-39-9 ]
  • [ 89182-17-2 ]
YieldReaction ConditionsOperation in experiment
100% With hydrogen In ethyl acetate at 20℃; for 2 h; step 1 : To a solution of 2-chloro-5-nitropyridin-4-amine (4.50 g, 25.93 mmol) in EtOAc (100 mL) was added Raney nickel (0.45 g) followed by stirring under hydrogen at RT for 2 h. The reaction mixture was filtered and the filtrate concentrated under reduced pressure to afford 4.00 g (ca. 100percent) of crude 6- chloropyridine-3,4-diamine as yellow oil. MS (ESI): m/z = 144.3 [M+l]+.
Reference: [1] Patent: WO2013/92940, 2013, A1, . Location in patent: Page/Page column 54
[2] Patent: EP2017277, 2009, A1, . Location in patent: Page/Page column 29
  • 2
  • [ 89182-17-2 ]
  • [ 131543-46-9 ]
  • [ 93049-39-9 ]
Reference: [1] Patent: WO2010/52448, 2010, A2, . Location in patent: Page/Page column 73
  • 3
  • [ 89182-17-2 ]
  • [ 14036-06-7 ]
  • [ 2589-11-9 ]
Reference: [1] Patent: EP2017277, 2009, A1, . Location in patent: Page/Page column 29
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